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MAYBRIDGE-ZINC00080489

 MMsINC code: MMs02128812
Type: Neutral
Formula: C8H7N5
SMILES:   n1n(ccc1NC=C(C#N)C#N)C
InChI:   InChI=1/C8H7N5/c1-13-3-2-8(12-13)11-6-7(4-9)5-10/h2-3,6H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.179 g/mol  logS: -0.85955  SlogP: 1.12227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849889  Sterimol/B1: 2.09752  Sterimol/B2: 2.51311  Sterimol/B3: 3.98227
  Sterimol/B4: 4.14018  Sterimol/L: 13.2007 
 
 Surface and Volume Properties
  Accessible surface: 388.073  Positive charged surface: 216.775  Negative charged surface: 171.299  Volume: 167.625
  Hydrophobic surface: 168.752  Hydrophilic surface: 219.321
 
 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.