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NCID-ZINC06040247

 MMsINC code: MMs02518499
Type: Neutral
Formula: C18H21N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccc(OC)cc3)c2nc1
InChI:   InChI=1/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14+,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.396 g/mol  logS: -2.85654  SlogP: 0.4204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493402  Sterimol/B1: 2.41256  Sterimol/B2: 2.76525  Sterimol/B3: 4.86719
  Sterimol/B4: 7.9498  Sterimol/L: 19.8344 
 
 Surface and Volume Properties
  Accessible surface: 661.011  Positive charged surface: 503.996  Negative charged surface: 157.014  Volume: 346.875
  Hydrophobic surface: 408.837  Hydrophilic surface: 252.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02518500
NCID-ZINC06040247