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CHEMDIV-ZINC00381379

MMsINC code: MMs00849815

Type: Neutral
Formula: C14H11N5
SMILES:   n1c2c(cccc2)c(cc1-n1ncc(C#N)c1N)C
InChI:   InChI=1/C14H11N5/c1-9-6-13(18-12-5-3-2-4-11(9)12)19-14(16)10(7-15)8-17-19/h2-6,8H,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.277 g/mol  logS: -3.29558  SlogP: 2.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172554  Sterimol/B1: 2.22895  Sterimol/B2: 2.23961  Sterimol/B3: 2.87875
  Sterimol/B4: 7.50526  Sterimol/L: 14.9272 
 
 Surface and Volume Properties
  Accessible surface: 461.47  Positive charged surface: 262.592  Negative charged surface: 193.568  Volume: 238.625
  Hydrophobic surface: 311.075  Hydrophilic surface: 150.395
 
 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.