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ASINEX-ZINC00481880

 MMsINC code: MMs00136970
Type: Neutral
Formula: C18H13N5O
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1ccccc1
InChI:   InChI=1/C18H13N5O/c19-10-13-14(11-6-8-21-9-7-11)15-16(12-4-2-1-3-5-12)22-23-18(15)24-17(13)20/h1-9,14H,20H2,(H,22,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.336 g/mol  logS: -4.17179  SlogP: 2.68988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2577  Sterimol/B1: 3.63969  Sterimol/B2: 5.02641  Sterimol/B3: 5.61832
  Sterimol/B4: 5.6893  Sterimol/L: 13.4108 
 
 Surface and Volume Properties
  Accessible surface: 515.185  Positive charged surface: 317.914  Negative charged surface: 197.271  Volume: 293.25
  Hydrophobic surface: 318.647  Hydrophilic surface: 196.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.