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ASINEX-ZINC04151235

 MMsINC code: MMs00311053
Type: Ionized
Formula: C9H12N5O3+
SMILES:   O=C1Nc2cc(NCC[NH3+])c([N+](=O)[O-])cc2N1
InChI:   InChI=1/C9H11N5O3/c10-1-2-11-7-3-5-6(13-9(15)12-5)4-8(7)14(16)17/h3-4,11H,1-2,10H2,(H2,12,13,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.227 g/mol  logS: -1.86021  SlogP: 0.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156397  Sterimol/B1: 2.37517  Sterimol/B2: 2.37669  Sterimol/B3: 3.51905
  Sterimol/B4: 6.54193  Sterimol/L: 13.8544 
 
 Surface and Volume Properties
  Accessible surface: 439.872  Positive charged surface: 292.978  Negative charged surface: 146.894  Volume: 203.625
  Hydrophobic surface: 155.608  Hydrophilic surface: 284.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00311052
ASINEX-ZINC04151235