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IFLAB-ZINC00075238

 MMsINC code: MMs01973068
Type: Neutral
Formula: C18H17N3O3
SMILES:   Oc1n(nc(C)c1C(C[N+](=O)[O-])c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H17N3O3/c1-13-17(16(12-20(23)24)14-8-4-2-5-9-14)18(22)21(19-13)15-10-6-3-7-11-15/h2-11,16,22H,12H2,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -4.23969  SlogP: 3.29492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244081  Sterimol/B1: 2.36685  Sterimol/B2: 2.46156  Sterimol/B3: 6.774
  Sterimol/B4: 8.28371  Sterimol/L: 14.0534 
 
 Surface and Volume Properties
  Accessible surface: 549.1  Positive charged surface: 277.05  Negative charged surface: 272.05  Volume: 303.5
  Hydrophobic surface: 448.166  Hydrophilic surface: 100.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.