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NCID-ZINC01654177

 MMsINC code: MMs02293009
Type: Neutral
Formula: C8H4N6O
SMILES:   O=C1n2nc(C#N)c(c2N=CN1C)C#N
InChI:   InChI=1/C8H4N6O/c1-13-4-11-7-5(2-9)6(3-10)12-14(7)8(13)15/h4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.161 g/mol  logS: -1.56023  SlogP: 0.199768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112517  Sterimol/B1: 2.3747  Sterimol/B2: 2.37541  Sterimol/B3: 3.62462
  Sterimol/B4: 4.85681  Sterimol/L: 12.2662 
 
 Surface and Volume Properties
  Accessible surface: 373.341  Positive charged surface: 208.221  Negative charged surface: 165.12  Volume: 171.5
  Hydrophobic surface: 109.991  Hydrophilic surface: 263.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.