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APOLLO-ZINC00150128

 MMsINC code: MMs00043593
Type: Neutral
Formula: C10H8N4
SMILES:   n1n(cc(C#N)c1N)-c1ccccc1
InChI:   InChI=1/C10H8N4/c11-6-8-7-14(13-10(8)12)9-4-2-1-3-5-9/h1-5,7H,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.202 g/mol  logS: -1.92186  SlogP: 1.32618  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.25385e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09972  Sterimol/B3: 3.6992
  Sterimol/B4: 4.28784  Sterimol/L: 12.8169 
 
 Surface and Volume Properties
  Accessible surface: 387.707  Positive charged surface: 200.604  Negative charged surface: 187.103  Volume: 180.875
  Hydrophobic surface: 206.293  Hydrophilic surface: 181.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.