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KEYORGANICS-ZINC02243972

 MMsINC code: MMs02109986
Type: Neutral
Formula: C11H11N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=C/N(C)C)/C#N
InChI:   InChI=1/C11H11N3O2/c1-13(2)8-10(7-12)9-3-5-11(6-4-9)14(15)16/h3-6,8H,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -2.70609  SlogP: 2.02088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657301  Sterimol/B1: 3.33007  Sterimol/B2: 3.33022  Sterimol/B3: 3.38456
  Sterimol/B4: 4.71075  Sterimol/L: 13.7397 
 
 Surface and Volume Properties
  Accessible surface: 427.245  Positive charged surface: 242.071  Negative charged surface: 185.174  Volume: 206.375
  Hydrophobic surface: 294.429  Hydrophilic surface: 132.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.