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NCID-ZINC01568961

 MMsINC code: MMs02229670
Type: Neutral
Formula: C13H15N3O2
SMILES:   Oc1ccccc1C1[N+]([O-])=C2CCCC=C2NN1
InChI:   InChI=1/C13H15N3O2/c17-12-8-4-1-5-9(12)13-15-14-10-6-2-3-7-11(10)16(13)18/h1,4-6,8,13-15,17H,2-3,7H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -1.75395  SlogP: 1.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709302  Sterimol/B1: 2.097  Sterimol/B2: 2.47401  Sterimol/B3: 4.02172
  Sterimol/B4: 6.06135  Sterimol/L: 13.2856 
 
 Surface and Volume Properties
  Accessible surface: 444.885  Positive charged surface: 292.357  Negative charged surface: 152.528  Volume: 231.125
  Hydrophobic surface: 315.12  Hydrophilic surface: 129.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.