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PUBCHEM-ZINC00378168

 MMsINC code: MMs02667452
Type: Neutral
Formula: C14H13N5O2
SMILES:   OC(=O)c1ccc(Nc2ncnc3n(ncc23)CC)cc1
InChI:   InChI=1/C14H13N5O2/c1-2-19-13-11(7-17-19)12(15-8-16-13)18-10-5-3-9(4-6-10)14(20)21/h3-8H,2H2,1H3,(H,20,21)(H,15,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.45716  SlogP: 2.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251838  Sterimol/B1: 2.2881  Sterimol/B2: 3.35011  Sterimol/B3: 3.85088
  Sterimol/B4: 5.15934  Sterimol/L: 16.8254 
 
 Surface and Volume Properties
  Accessible surface: 509.114  Positive charged surface: 344.911  Negative charged surface: 158.215  Volume: 258.5
  Hydrophobic surface: 311.505  Hydrophilic surface: 197.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02667453
PUBCHEM-ZINC00378168