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IBS-ZINC05453428

 MMsINC code: MMs01949369
Type: Neutral
Formula: C19H17N7O3
SMILES:   o1nc(-c2nc3c(n2CC(=O)N\N=C\c2ccc(OC)cc2)cccc3)c(n1)N
InChI:   InChI=1/C19H17N7O3/c1-28-13-8-6-12(7-9-13)10-21-23-16(27)11-26-15-5-3-2-4-14(15)22-19(26)17-18(20)25-29-24-17/h2-10H,11H2,1H3,(H2,20,25)(H,23,27)/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.391 g/mol  logS: -5.25445  SlogP: 2.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105644  Sterimol/B1: 1.97164  Sterimol/B2: 5.80595  Sterimol/B3: 6.59653
  Sterimol/B4: 6.77116  Sterimol/L: 17.8953 
 
 Surface and Volume Properties
  Accessible surface: 669.258  Positive charged surface: 431.282  Negative charged surface: 237.975  Volume: 352.25
  Hydrophobic surface: 429.504  Hydrophilic surface: 239.754
 
 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.