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NCID-ZINC01647170

 MMsINC code: MMs02287692
Type: Neutral
Formula: C16H15N3O4
SMILES:   O(C)c1ccccc1Cn1nc(OC)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C16H15N3O4/c1-22-15-6-4-3-5-11(15)10-18-14-8-7-12(19(20)21)9-13(14)16(17-18)23-2/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -4.53176  SlogP: 3.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100026  Sterimol/B1: 3.384  Sterimol/B2: 3.8791  Sterimol/B3: 5.04987
  Sterimol/B4: 7.08381  Sterimol/L: 14.3055 
 
 Surface and Volume Properties
  Accessible surface: 535.558  Positive charged surface: 325.286  Negative charged surface: 204.477  Volume: 284.375
  Hydrophobic surface: 418.775  Hydrophilic surface: 116.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.