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KEYORGANICS-ZINC04038431

 MMsINC code: MMs02117900
Type: Neutral
Formula: C6H7N5O
SMILES:   O\N=C\Nc1n(ncc1C#N)C
InChI:   InChI=1/C6H7N5O/c1-11-6(8-4-10-12)5(2-7)3-9-11/h3-4,12H,1H3,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: -0.29071  SlogP: 0.480384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277715  Sterimol/B1: 2.48026  Sterimol/B2: 2.9977  Sterimol/B3: 3.88038
  Sterimol/B4: 7.08624  Sterimol/L: 9.66451 
 
 Surface and Volume Properties
  Accessible surface: 358.03  Positive charged surface: 251.783  Negative charged surface: 106.247  Volume: 149.625
  Hydrophobic surface: 153.028  Hydrophilic surface: 205.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.