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NANOSIN-ZINC04754860

 MMsINC code: MMs02212296
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C(/CC)\C)cc1
InChI:   InChI=1/C10H13N3O2/c1-3-8(2)11-12-9-4-6-10(7-5-9)13(14)15/h4-7,12H,3H2,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -2.54453  SlogP: 2.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277373  Sterimol/B1: 2.34936  Sterimol/B2: 2.78253  Sterimol/B3: 3.59873
  Sterimol/B4: 4.92376  Sterimol/L: 14.513 
 
 Surface and Volume Properties
  Accessible surface: 431.886  Positive charged surface: 229.81  Negative charged surface: 202.076  Volume: 199.875
  Hydrophobic surface: 309.389  Hydrophilic surface: 122.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.