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MAYBRIDGE-ZINC00082733

 MMsINC code: MMs02129161
Type: Neutral
Formula: C15H17N3O4
SMILES:   O(C(=O)c1cnn(c1CCC)-c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C15H17N3O4/c1-3-5-14-13(15(19)22-4-2)10-16-17(14)11-6-8-12(9-7-11)18(20)21/h6-10H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -4.06834  SlogP: 2.90967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556981  Sterimol/B1: 1.99215  Sterimol/B2: 2.45375  Sterimol/B3: 4.02818
  Sterimol/B4: 7.83389  Sterimol/L: 17.5609 
 
 Surface and Volume Properties
  Accessible surface: 549.426  Positive charged surface: 329.626  Negative charged surface: 219.801  Volume: 282
  Hydrophobic surface: 378.262  Hydrophilic surface: 171.164
 
 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.