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ASINEX-ZINC03209329

MMsINC code: MMs00288259

Type: Neutral
Formula: C14H18N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC#N)N1CCCCC1)C
InChI:   InChI=1/C14H18N6O2/c1-18-11-10(12(21)17-14(18)22)20(9-5-6-15)13(16-11)19-7-3-2-4-8-19/h2-5,7-9H2,1H3,(H,17,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.18692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.338 g/mol  logS: -2.33691  SlogP: 1.35308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116986  Sterimol/B1: 1.969  Sterimol/B2: 3.22535  Sterimol/B3: 4.05849
  Sterimol/B4: 10.4755  Sterimol/L: 13.7859 
 
 Surface and Volume Properties
  Accessible surface: 523.888  Positive charged surface: 389.662  Negative charged surface: 134.226  Volume: 280.25
  Hydrophobic surface: 306.484  Hydrophilic surface: 217.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.