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PUBCHEM-ZINC06244370

 MMsINC code: MMs03634279
Type: Neutral
Formula: C6H7N5O
SMILES:   O1C(=NNC1N)c1ncccn1
InChI:   InChI=1/C6H7N5O/c7-6-11-10-5(12-6)4-8-2-1-3-9-4/h1-3,6,11H,7H2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: 0.42996  SlogP: -0.9997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380499  Sterimol/B1: 2.77652  Sterimol/B2: 2.96289  Sterimol/B3: 3.56473
  Sterimol/B4: 3.6077  Sterimol/L: 11.7006 
 
 Surface and Volume Properties
  Accessible surface: 346.688  Positive charged surface: 252.875  Negative charged surface: 93.8124  Volume: 143.375
  Hydrophobic surface: 161.843  Hydrophilic surface: 184.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.