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PHARMEK-ZINC04427476

 MMsINC code: MMs02624991
Type: Neutral
Formula: C16H18N4O3
SMILES:   O(C)c1cc(ccc1O)/C(=N/NC(=O)c1[nH]nc2c1CCC2)/C
InChI:   InChI=1/C16H18N4O3/c1-9(10-6-7-13(21)14(8-10)23-2)17-20-16(22)15-11-4-3-5-12(11)18-19-15/h6-8,21H,3-5H2,1-2H3,(H,18,19)(H,20,22)/b17-9-

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Potential Energy
Epot(MMFF94)=133.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.69529  SlogP: 1.76654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385321  Sterimol/B1: 2.32575  Sterimol/B2: 2.61093  Sterimol/B3: 4.0148
  Sterimol/B4: 8.20222  Sterimol/L: 17.1829 
 
 Surface and Volume Properties
  Accessible surface: 564.148  Positive charged surface: 398.595  Negative charged surface: 165.553  Volume: 292.125
  Hydrophobic surface: 395.379  Hydrophilic surface: 168.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.