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AURORAFEINCHEMIE-ZINC00225499

 MMsINC code: MMs00446270
Type: Neutral
Formula: C10H11N3O2
SMILES:   O=[N+]([O-])c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C10H11N3O2/c11-4-3-7-6-12-10-2-1-8(13(14)15)5-9(7)10/h1-2,5-6,12H,3-4,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -2.1914  SlogP: 1.57727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528193  Sterimol/B1: 2.49435  Sterimol/B2: 3.08293  Sterimol/B3: 4.67055
  Sterimol/B4: 5.26243  Sterimol/L: 11.9633 
 
 Surface and Volume Properties
  Accessible surface: 405.849  Positive charged surface: 228.894  Negative charged surface: 172.234  Volume: 188.25
  Hydrophobic surface: 208.64  Hydrophilic surface: 197.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00446271
AURORAFEINCHEMIE-ZINC00225499