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ASINEX-ZINC04313716

 MMsINC code: MMs00324751
Type: Neutral
Formula: C10H13N3O3
SMILES:   O1CCN(CC1)c1ccc([N+](=O)[O-])cc1N
InChI:   InChI=1/C10H13N3O3/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -2.11488  SlogP: 1.0136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13639  Sterimol/B1: 2.47944  Sterimol/B2: 3.54201  Sterimol/B3: 3.6192
  Sterimol/B4: 5.92621  Sterimol/L: 12.6105 
 
 Surface and Volume Properties
  Accessible surface: 411.764  Positive charged surface: 267.657  Negative charged surface: 144.107  Volume: 200
  Hydrophobic surface: 255.753  Hydrophilic surface: 156.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.