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NCID-ZINC04919396

 MMsINC code: MMs02416280
Type: Neutral
Formula: C12H16N6O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(NCC(O)=O)c2nc1)N
InChI:   InChI=1/C12H16N6O6/c13-12-16-9(14-1-5(20)21)6-10(17-12)18(3-15-6)11-8(23)7(22)4(2-19)24-11/h3-4,7-8,11,19,22-23H,1-2H2,(H,20,21)(H3,13,14,16,17)/t4-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.296 g/mol  logS: -1.35672  SlogP: -2.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411466  Sterimol/B1: 2.56578  Sterimol/B2: 3.35811  Sterimol/B3: 3.97108
  Sterimol/B4: 6.84694  Sterimol/L: 16.0987 
 
 Surface and Volume Properties
  Accessible surface: 553.642  Positive charged surface: 407.172  Negative charged surface: 146.47  Volume: 277.125
  Hydrophobic surface: 158.791  Hydrophilic surface: 394.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02416281
NCID-ZINC04919396