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PUBCHEM-ZINC05503697

 MMsINC code: MMs03290387
Type: Neutral
Formula: C7H7N5O2
SMILES:   O=C1NC=2NC(=NC(=O)C=2N=C1C)N
InChI:   InChI=1/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=32.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -1.78901  SlogP: -1.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101007  Sterimol/B1: 2.09837  Sterimol/B2: 2.51204  Sterimol/B3: 4.28374
  Sterimol/B4: 4.34075  Sterimol/L: 11.6835 
 
 Surface and Volume Properties
  Accessible surface: 358.097  Positive charged surface: 229.81  Negative charged surface: 128.287  Volume: 156.625
  Hydrophobic surface: 90.0245  Hydrophilic surface: 268.0725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.