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ASINEX-ZINC00233448

 MMsINC code: MMs00095269
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C1n2nc(C)c(c2NC(=C1)CCC)-c1ccccc1
InChI:   InChI=1/C16H17N3O/c1-3-7-13-10-14(20)19-16(17-13)15(11(2)18-19)12-8-5-4-6-9-12/h4-6,8-10,17H,3,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -4.39429  SlogP: 3.60822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897593  Sterimol/B1: 2.90148  Sterimol/B2: 3.7299  Sterimol/B3: 4.16767
  Sterimol/B4: 7.53362  Sterimol/L: 12.9633 
 
 Surface and Volume Properties
  Accessible surface: 517.703  Positive charged surface: 306.213  Negative charged surface: 211.49  Volume: 268.875
  Hydrophobic surface: 418.34  Hydrophilic surface: 99.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.