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PUBCHEM-ZINC02034481

 MMsINC code: MMs02860622
Type: Neutral
Formula: C6H6N4O3
SMILES:   O=C1NC(=O)N(C=2NC(=O)NC1=2)C
InChI:   InChI=1/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)

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Potential Energy
Epot(MMFF94)=-3.23606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.139 g/mol  logS: -0.89  SlogP: -1.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223249  Sterimol/B1: 2.09819  Sterimol/B2: 2.28333  Sterimol/B3: 2.51312
  Sterimol/B4: 6.2854  Sterimol/L: 9.8055 
 
 Surface and Volume Properties
  Accessible surface: 324.234  Positive charged surface: 215.991  Negative charged surface: 108.244  Volume: 140.625
  Hydrophobic surface: 82.1355  Hydrophilic surface: 242.0985
 
 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.