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ASINEX-ZINC04003454

MMsINC code: MMs00295510

Type: Neutral
Formula: C14H18N4O3
SMILES:   O=C1N(c2cc(N3CCCCC3)c([N+](=O)[O-])cc2N1C)C
InChI:   InChI=1/C14H18N4O3/c1-15-10-8-12(17-6-4-3-5-7-17)13(18(20)21)9-11(10)16(2)14(15)19/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.323 g/mol  logS: -2.86636  SlogP: 2.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826373  Sterimol/B1: 1.9918  Sterimol/B2: 3.61303  Sterimol/B3: 3.63177
  Sterimol/B4: 8.94167  Sterimol/L: 14.1566 
 
 Surface and Volume Properties
  Accessible surface: 495.45  Positive charged surface: 363.433  Negative charged surface: 132.018  Volume: 269.375
  Hydrophobic surface: 378.154  Hydrophilic surface: 117.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.