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CHEMDIV-ZINC06733136

 MMsINC code: MMs01004659
Type: Neutral
Formula: C18H19N5O3
SMILES:   O=C1N(C2CCCCC2)C(=O)Nc2nc3cc(NC(=O)C)ccc3nc12
InChI:   InChI=1/C18H19N5O3/c1-10(24)19-11-7-8-13-14(9-11)21-16-15(20-13)17(25)23(18(26)22-16)12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3,(H,19,24)(H,21,22,26)

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Potential Energy
Epot(MMFF94)=71.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -3.27588  SlogP: 2.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307826  Sterimol/B1: 2.52355  Sterimol/B2: 3.53639  Sterimol/B3: 3.68216
  Sterimol/B4: 6.1563  Sterimol/L: 19.341 
 
 Surface and Volume Properties
  Accessible surface: 582.114  Positive charged surface: 383.103  Negative charged surface: 199.011  Volume: 320.25
  Hydrophobic surface: 382.987  Hydrophilic surface: 199.127
 
 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.