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NCID-ZINC01715012

 MMsINC code: MMs02341005
Type: Neutral
Formula: C8H8N4O2
SMILES:   O=C1NC(=Nc2[nH]ccc12)NC(=O)C
InChI:   InChI=1/C8H8N4O2/c1-4(13)10-8-11-6-5(2-3-9-6)7(14)12-8/h2-3H,1H3,(H3,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=8.39713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.178 g/mol  logS: -1.18182  SlogP: -0.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00851723  Sterimol/B1: 2.09787  Sterimol/B2: 2.51201  Sterimol/B3: 3.37322
  Sterimol/B4: 5.13327  Sterimol/L: 12.0544 
 
 Surface and Volume Properties
  Accessible surface: 375.333  Positive charged surface: 216.215  Negative charged surface: 159.118  Volume: 164
  Hydrophobic surface: 171.985  Hydrophilic surface: 203.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.