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IBS-ZINC00540751

MMsINC code: MMs01750811

Type: Neutral
Formula: C19H18N4O2
SMILES:   o1cccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCC
InChI:   InChI=1/C19H18N4O2/c1-3-8-23-18-14(11-13-7-6-12(2)10-15(13)20-18)17(22-23)21-19(24)16-5-4-9-25-16/h4-7,9-11H,3,8H2,1-2H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -6.42293  SlogP: 4.41462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182158  Sterimol/B1: 2.01565  Sterimol/B2: 2.44916  Sterimol/B3: 3.20452
  Sterimol/B4: 10.8231  Sterimol/L: 17.8559 
 
 Surface and Volume Properties
  Accessible surface: 618.422  Positive charged surface: 367.946  Negative charged surface: 239.628  Volume: 319.875
  Hydrophobic surface: 510.123  Hydrophilic surface: 108.299
 
 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.