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MAYBRIDGE-ZINC00111780

 MMsINC code: MMs02133604
Type: Neutral
Formula: C13H13N3O4
SMILES:   O(C(=O)c1cnn(c1C)-c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C13H13N3O4/c1-3-20-13(17)12-8-14-15(9(12)2)10-4-6-11(7-5-10)16(18)19/h4-8H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -3.35135  SlogP: 2.26562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223357  Sterimol/B1: 2.58218  Sterimol/B2: 2.89052  Sterimol/B3: 3.31591
  Sterimol/B4: 4.40163  Sterimol/L: 17.571 
 
 Surface and Volume Properties
  Accessible surface: 496.548  Positive charged surface: 274.673  Negative charged surface: 221.875  Volume: 247.375
  Hydrophobic surface: 340.455  Hydrophilic surface: 156.093
 
 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.