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NANOSIN-ZINC04718357

 MMsINC code: MMs02209547
Type: Ionized
Formula: C13H14N3O3-
SMILES:   O(CC)c1ccc(Nc2cnn(C)c2C(=O)[O-])cc1
InChI:   InChI=1/C13H15N3O3/c1-3-19-10-6-4-9(5-7-10)15-11-8-14-16(2)12(11)13(17)18/h4-8,15H,3H2,1-2H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.273 g/mol  logS: -2.09561  SlogP: 1.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121669  Sterimol/B1: 2.47626  Sterimol/B2: 2.63457  Sterimol/B3: 3.51899
  Sterimol/B4: 4.68717  Sterimol/L: 16.3724 
 
 Surface and Volume Properties
  Accessible surface: 490.601  Positive charged surface: 323.577  Negative charged surface: 167.024  Volume: 245.625
  Hydrophobic surface: 357.85  Hydrophilic surface: 132.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02209546
NANOSIN-ZINC04718357