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IBS-ZINC00487725

 MMsINC code: MMs01737198
Type: Neutral
Formula: C6H7N5
SMILES:   n1cnc2n(ncc2c1N)C
InChI:   InChI=1/C6H7N5/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.157 g/mol  logS: -1.26111  SlogP: 0.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174936  Sterimol/B1: 2.0971  Sterimol/B2: 2.51305  Sterimol/B3: 4.13346
  Sterimol/B4: 4.80239  Sterimol/L: 10.3108 
 
 Surface and Volume Properties
  Accessible surface: 320.66  Positive charged surface: 259.559  Negative charged surface: 55.5407  Volume: 136.5
  Hydrophobic surface: 169.012  Hydrophilic surface: 151.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.