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OAKWOOD-ZINC02388605

 MMsINC code: MMs02543597
Type: Neutral
Formula: C11H11N3O2
SMILES:   O=[N+]([O-])c1cn(nc1)Cc1ccc(cc1)C
InChI:   InChI=1/C11H11N3O2/c1-9-2-4-10(5-3-9)7-13-8-11(6-12-13)14(15)16/h2-6,8H,7H2,1H3

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Potential Energy
Epot(MMFF94)=54.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -2.74698  SlogP: 2.41442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126984  Sterimol/B1: 2.59359  Sterimol/B2: 3.65602  Sterimol/B3: 3.88791
  Sterimol/B4: 5.02483  Sterimol/L: 13.9174 
 
 Surface and Volume Properties
  Accessible surface: 436.242  Positive charged surface: 237.49  Negative charged surface: 198.753  Volume: 203.875
  Hydrophobic surface: 315.258  Hydrophilic surface: 120.984
 
 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.