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ASINEX-ZINC04118969

 MMsINC code: MMs00305081
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CC(NCC2)C)cc1
InChI:   InChI=1/C11H15N3O2/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)14(15)16/h2-5,9,12H,6-8H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.34551  SlogP: 1.3929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501248  Sterimol/B1: 2.30408  Sterimol/B2: 2.83164  Sterimol/B3: 3.09543
  Sterimol/B4: 5.83847  Sterimol/L: 13.7861 
 
 Surface and Volume Properties
  Accessible surface: 426.744  Positive charged surface: 257.227  Negative charged surface: 169.516  Volume: 209.625
  Hydrophobic surface: 290.676  Hydrophilic surface: 136.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00305082
ASINEX-ZINC04118969