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PUBCHEM-ZINC00378168

 MMsINC code: MMs02667453
Type: Ionized
Formula: C14H12N5O2-
SMILES:   O=C([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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.283 g/mol  logS: -3.71761  SlogP: 1.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193906  Sterimol/B1: 2.19187  Sterimol/B2: 3.59436  Sterimol/B3: 4.23489
  Sterimol/B4: 4.60881  Sterimol/L: 17.366 
 
 Surface and Volume Properties
  Accessible surface: 509.662  Positive charged surface: 315.041  Negative charged surface: 188.288  Volume: 258.625
  Hydrophobic surface: 315.783  Hydrophilic surface: 193.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs02667452
PUBCHEM-ZINC00378168