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ENAMINE-ZINC02662524

 MMsINC code: MMs01283204
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C1Nc2c(cccc2)C(=C1)C(=O)NNC(=O)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C21H19N5O3/c1-3-26-12(2)22-17-10-13(8-9-18(17)26)20(28)24-25-21(29)15-11-19(27)23-16-7-5-4-6-14(15)16/h4-11H,3H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -5.08295  SlogP: 2.42772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00785424  Sterimol/B1: 2.07443  Sterimol/B2: 3.09486  Sterimol/B3: 3.58763
  Sterimol/B4: 7.34809  Sterimol/L: 20.1609 
 
 Surface and Volume Properties
  Accessible surface: 662.832  Positive charged surface: 368.614  Negative charged surface: 294.218  Volume: 358.5
  Hydrophobic surface: 449.211  Hydrophilic surface: 213.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.