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ACROSORGANICS-ZINC04262439

 MMsINC code: MMs00017520
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=[N+]([O-])c1ccc(N(C)C)cc1N
InChI:   InChI=1/C8H11N3O2/c1-10(2)6-3-4-8(11(12)13)7(9)5-6/h3-5H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -1.8234  SlogP: 1.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258257  Sterimol/B1: 2.45163  Sterimol/B2: 2.5069  Sterimol/B3: 3.03177
  Sterimol/B4: 5.13151  Sterimol/L: 11.4394 
 
 Surface and Volume Properties
  Accessible surface: 366.843  Positive charged surface: 240.755  Negative charged surface: 126.088  Volume: 168.25
  Hydrophobic surface: 239.179  Hydrophilic surface: 127.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.