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NANOSIN-ZINC01512390

 MMsINC code: MMs02197331
Type: Neutral
Formula: C19H13N5O2
SMILES:   OC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1\C=N/c1ncccc1O
InChI:   InChI=1/C19H13N5O2/c1-11-12(9-20)18-23-14-5-2-3-6-15(14)24(18)19(26)13(11)10-22-17-16(25)7-4-8-21-17/h2-8,10,25-26H,1H3/b22-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.346 g/mol  logS: -3.76379  SlogP: 3.57668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14369  Sterimol/B1: 3.40401  Sterimol/B2: 3.44559  Sterimol/B3: 3.8452
  Sterimol/B4: 9.16088  Sterimol/L: 13.5881 
 
 Surface and Volume Properties
  Accessible surface: 542.635  Positive charged surface: 318.231  Negative charged surface: 224.404  Volume: 307.125
  Hydrophobic surface: 357.969  Hydrophilic surface: 184.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.