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NCID-ZINC01681618

 MMsINC code: MMs02315493
Type: Neutral
Formula: C9H12N4O2
SMILES:   O=C(Nc1nc(nc(c1)C)NC(=O)C)C
InChI:   InChI=1/C9H12N4O2/c1-5-4-8(11-6(2)14)13-9(10-5)12-7(3)15/h4H,1-3H3,(H2,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=6.45691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -1.93303  SlogP: 0.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271084  Sterimol/B1: 1.969  Sterimol/B2: 2.50514  Sterimol/B3: 2.55387
  Sterimol/B4: 9.2235  Sterimol/L: 11.7698 
 
 Surface and Volume Properties
  Accessible surface: 423.762  Positive charged surface: 289.535  Negative charged surface: 134.227  Volume: 193.125
  Hydrophobic surface: 293.152  Hydrophilic surface: 130.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.