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NCID-ZINC04897350

 MMsINC code: MMs02414358
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=[N+]([O-])c1ccc(NN=C2CCC(CC2)C)cc1
InChI:   InChI=1/C13H17N3O2/c1-10-2-4-11(5-3-10)14-15-12-6-8-13(9-7-12)16(17)18/h6-10,15H,2-5H2,1H3/b14-11-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.6747  SlogP: 3.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042026  Sterimol/B1: 2.51005  Sterimol/B2: 3.57869  Sterimol/B3: 4.25244
  Sterimol/B4: 4.30398  Sterimol/L: 16.2857 
 
 Surface and Volume Properties
  Accessible surface: 480.597  Positive charged surface: 280.76  Negative charged surface: 199.837  Volume: 240
  Hydrophobic surface: 360.883  Hydrophilic surface: 119.714
 
 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.