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ANALYTICONDISCOVERY-ZINC04260190

 MMsINC code: MMs00034296
Type: Neutral
Formula: C18H20N4O3
SMILES:   O=C1N2C(CN(CC2)C(=O)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H20N4O3/c1-11(23)21-6-7-22-16(10-21)17(24)20-15(18(22)25)8-12-9-19-14-5-3-2-4-13(12)14/h2-5,9,15-16,19H,6-8,10H2,1H3,(H,20,24)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -2.32058  SlogP: 0.26807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468567  Sterimol/B1: 3.24567  Sterimol/B2: 3.39266  Sterimol/B3: 3.83104
  Sterimol/B4: 6.22144  Sterimol/L: 16.0193 
 
 Surface and Volume Properties
  Accessible surface: 545.18  Positive charged surface: 344.726  Negative charged surface: 197.075  Volume: 312
  Hydrophobic surface: 372.691  Hydrophilic surface: 172.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.