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AURORAFEINCHEMIE-ZINC00225499

 MMsINC code: MMs00446271
Type: Ionized
Formula: C10H12N3O2+
SMILES:   O=[N+]([O-])c1cc2c([nH]cc2CC[NH3+])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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -2.16701  SlogP: 0.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496652  Sterimol/B1: 2.62912  Sterimol/B2: 3.09239  Sterimol/B3: 4.93943
  Sterimol/B4: 5.134  Sterimol/L: 11.7881 
 
 Surface and Volume Properties
  Accessible surface: 412.274  Positive charged surface: 250.383  Negative charged surface: 157.456  Volume: 193
  Hydrophobic surface: 201.273  Hydrophilic surface: 211.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00446270
AURORAFEINCHEMIE-ZINC00225499