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CHEMSTAR-ZINC01507228

MMsINC code: MMs01078734

Type: Tautomer
Formula: C16H19N3O3
SMILES:   Oc1cc2c([nH]cc2CCNC(=O)C2CCCNC2=O)cc1
InChI:   InChI=1/C16H19N3O3/c20-11-3-4-14-13(8-11)10(9-19-14)5-7-18-16(22)12-2-1-6-17-15(12)21/h3-4,8-9,12,19-20H,1-2,5-7H2,(H,17,21)(H,18,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.00186  SlogP: 1.05837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380284  Sterimol/B1: 3.03137  Sterimol/B2: 3.44616  Sterimol/B3: 3.88348
  Sterimol/B4: 5.89988  Sterimol/L: 17.0782 
 
 Surface and Volume Properties
  Accessible surface: 553.413  Positive charged surface: 382.473  Negative charged surface: 166.218  Volume: 286.125
  Hydrophobic surface: 354.597  Hydrophilic surface: 198.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01078733
CHEMSTAR-ZINC01507228