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CHEMBRIDGE-ZINC03880424

 MMsINC code: MMs00756401
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=[N+]([O-])c1ccc(NC(CN)C)cc1
InChI:   InChI=1/C9H13N3O2/c1-7(6-10)11-8-2-4-9(5-3-8)12(13)14/h2-5,7,11H,6,10H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -1.99014  SlogP: 1.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916867  Sterimol/B1: 2.24398  Sterimol/B2: 2.4012  Sterimol/B3: 4.3084
  Sterimol/B4: 5.25593  Sterimol/L: 12.6072 
 
 Surface and Volume Properties
  Accessible surface: 402.878  Positive charged surface: 228.193  Negative charged surface: 174.685  Volume: 188.75
  Hydrophobic surface: 231.788  Hydrophilic surface: 171.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00756402
CHEMBRIDGE-ZINC03880424