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ENAMINE-ZINC03257128

 MMsINC code: MMs01334179
Type: Neutral
Formula: C19H19N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCn1ccnc1)C)-c1ccccc1
InChI:   InChI=1/C19H19N5OS/c1-14-16-12-17(18(25)21-8-5-10-23-11-9-20-13-23)26-19(16)24(22-14)15-6-3-2-4-7-15/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.461 g/mol  logS: -4.9105  SlogP: 3.67842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259177  Sterimol/B1: 2.16446  Sterimol/B2: 3.24225  Sterimol/B3: 3.97298
  Sterimol/B4: 10.1185  Sterimol/L: 18.1505 
 
 Surface and Volume Properties
  Accessible surface: 647.331  Positive charged surface: 394.913  Negative charged surface: 246.742  Volume: 346.5
  Hydrophobic surface: 555.595  Hydrophilic surface: 91.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.