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NIH-ZINC06498399

 MMsINC code: MMs02537619
Type: Tautomer
Formula: C15H17N5
SMILES:   n1n(CCC#N)c(N\C(=N\C)\c2ccccc2)cc1C
InChI:   InChI=1/C15H17N5/c1-12-11-14(20(19-12)10-6-9-16)18-15(17-2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.336 g/mol  logS: -2.66363  SlogP: 2.8601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113756  Sterimol/B1: 2.20332  Sterimol/B2: 2.2779  Sterimol/B3: 4.59659
  Sterimol/B4: 9.69148  Sterimol/L: 14.8631 
 
 Surface and Volume Properties
  Accessible surface: 516.724  Positive charged surface: 340.434  Negative charged surface: 176.29  Volume: 271.125
  Hydrophobic surface: 402.941  Hydrophilic surface: 113.783
 
 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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Parent related molecule:


MMs02537618
NIH-ZINC06498399