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CHEMDIV-ZINC04873170

 MMsINC code: MMs00959048
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C1N(Cc2ccccc2)C(=O)Nc2nc3c(nc12)ccc(NC(=O)CC)c3C
InChI:   InChI=1/C21H19N5O3/c1-3-16(27)22-14-9-10-15-17(12(14)2)24-19-18(23-15)20(28)26(21(29)25-19)11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3,(H,22,27)(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -3.93488  SlogP: 3.74102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500364  Sterimol/B1: 3.37606  Sterimol/B2: 3.51108  Sterimol/B3: 4.50785
  Sterimol/B4: 6.09297  Sterimol/L: 19.555 
 
 Surface and Volume Properties
  Accessible surface: 646.967  Positive charged surface: 409.729  Negative charged surface: 237.238  Volume: 358.75
  Hydrophobic surface: 440.402  Hydrophilic surface: 206.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.