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IFLAB-ZINC04314868

 MMsINC code: MMs02039051
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NCc1ccccc1)C
InChI:   InChI=1/C21H19N5O3/c1-25-18-17(19(28)24-21(25)29)26(13-16(27)15-10-6-3-7-11-15)20(23-18)22-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,22,23)(H,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -5.05967  SlogP: 3.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118262  Sterimol/B1: 2.96594  Sterimol/B2: 3.30244  Sterimol/B3: 4.15708
  Sterimol/B4: 10.6672  Sterimol/L: 15.7831 
 
 Surface and Volume Properties
  Accessible surface: 665.662  Positive charged surface: 410.079  Negative charged surface: 255.584  Volume: 359.125
  Hydrophobic surface: 495.519  Hydrophilic surface: 170.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.