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IFLAB-ZINC02952165

MMsINC code: MMs02003738

Type: Neutral
Formula: C19H20N6O3
SMILES:   O=C1N(CCC(=O)N2CCN(CC2)c2ncccn2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H20N6O3/c26-16(23-10-12-24(13-11-23)18-20-7-3-8-21-18)6-9-25-17(27)14-4-1-2-5-15(14)22-19(25)28/h1-5,7-8H,6,9-13H2,(H,22,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.408 g/mol  logS: -3.1556  SlogP: 1.2032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554261  Sterimol/B1: 2.38512  Sterimol/B2: 2.91547  Sterimol/B3: 4.40186
  Sterimol/B4: 7.06265  Sterimol/L: 19.0127 
 
 Surface and Volume Properties
  Accessible surface: 630.636  Positive charged surface: 452.383  Negative charged surface: 178.253  Volume: 346
  Hydrophobic surface: 477.395  Hydrophilic surface: 153.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.