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NCID-ZINC05767413

 MMsINC code: MMs02497215
Type: Neutral
Formula: C12H15N5O4
SMILES:   O(C)c1nc(nc2n(cnc12)C1C=C(CO)C(O)C1O)N
InChI:   InChI=1/C12H15N5O4/c1-21-11-7-10(15-12(13)16-11)17(4-14-7)6-2-5(3-18)8(19)9(6)20/h2,4,6,8-9,18-20H,3H2,1H3,(H2,13,15,16)/t6-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -2.10684  SlogP: -1.2922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115318  Sterimol/B1: 2.42769  Sterimol/B2: 4.31386  Sterimol/B3: 4.37811
  Sterimol/B4: 6.45793  Sterimol/L: 14.5338 
 
 Surface and Volume Properties
  Accessible surface: 507.314  Positive charged surface: 414.972  Negative charged surface: 92.342  Volume: 253
  Hydrophobic surface: 228.161  Hydrophilic surface: 279.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.