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NCID-ZINC01582787

 MMsINC code: MMs02239757
Type: Neutral
Formula: C10H8N4
SMILES:   n12nc3c(cccc3)c1N=NC=C2C
InChI:   InChI=1/C10H8N4/c1-7-6-11-12-10-8-4-2-3-5-9(8)13-14(7)10/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.202 g/mol  logS: -2.43613  SlogP: 2.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00921558  Sterimol/B1: 2.37319  Sterimol/B2: 2.37691  Sterimol/B3: 2.8629
  Sterimol/B4: 5.42782  Sterimol/L: 11.71 
 
 Surface and Volume Properties
  Accessible surface: 365.055  Positive charged surface: 190.224  Negative charged surface: 169.659  Volume: 172
  Hydrophobic surface: 339.512  Hydrophilic surface: 25.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.