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ENAMINE-ZINC02523087

 MMsINC code: MMs01251564
Type: Neutral
Formula: C8H7N5O
SMILES:   O=C(N)c1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C8H7N5O/c9-7(14)5-1-3-6(4-2-5)8-10-12-13-11-8/h1-4H,(H2,9,14)(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=35.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.178 g/mol  logS: -2.27324  SlogP: -0.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97411e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09917  Sterimol/B3: 2.51366
  Sterimol/B4: 4.86152  Sterimol/L: 12.6665 
 
 Surface and Volume Properties
  Accessible surface: 352.184  Positive charged surface: 161.636  Negative charged surface: 155.842  Volume: 164.25
  Hydrophobic surface: 175.128  Hydrophilic surface: 177.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01251565
ENAMINE-ZINC02523087