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PUBCHEM-ZINC01293204

 MMsINC code: MMs02796087
Type: Ionized
Formula: C15H16N3O3-
SMILES:   O1C(CN(CC1C)c1ncnc2c1ccc(c2)C(=O)[O-])C
InChI:   InChI=1/C15H17N3O3/c1-9-6-18(7-10(2)21-9)14-12-4-3-11(15(19)20)5-13(12)16-8-17-14/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)/p-1/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.311 g/mol  logS: -3.54884  SlogP: 0.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129953  Sterimol/B1: 2.14231  Sterimol/B2: 4.43947  Sterimol/B3: 5.14519
  Sterimol/B4: 5.83183  Sterimol/L: 14.3414 
 
 Surface and Volume Properties
  Accessible surface: 505.785  Positive charged surface: 320.565  Negative charged surface: 181.253  Volume: 267
  Hydrophobic surface: 293.949  Hydrophilic surface: 211.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02796086
PUBCHEM-ZINC01293204