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ENAMINE-ZINC06852075

 MMsINC code: MMs01706713
Type: Neutral
Formula: C19H18N6OS
SMILES:   s1cc(nc1NC(=O)CCC=1C(=Nc2n(ncn2)C=1C)C)-c1ccccc1
InChI:   InChI=1/C19H18N6OS/c1-12-15(13(2)25-18(22-12)20-11-21-25)8-9-17(26)24-19-23-16(10-27-19)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=95.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.46 g/mol  logS: -5.30611  SlogP: 4.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556846  Sterimol/B1: 2.32065  Sterimol/B2: 3.7941  Sterimol/B3: 4.84827
  Sterimol/B4: 7.08222  Sterimol/L: 21.0384 
 
 Surface and Volume Properties
  Accessible surface: 638.211  Positive charged surface: 368.863  Negative charged surface: 269.348  Volume: 347.5
  Hydrophobic surface: 461.103  Hydrophilic surface: 177.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.