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CHEMDIV-ZINC06781839

 MMsINC code: MMs01022050
Type: Neutral
Formula: C16H13N5O
SMILES:   Oc1ccc(NC2=Nc3c(-n4c2nnc4C)cccc3)cc1
InChI:   InChI=1/C16H13N5O/c1-10-19-20-16-15(17-11-6-8-12(22)9-7-11)18-13-4-2-3-5-14(13)21(10)16/h2-9,22H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -3.40653  SlogP: 2.78512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222008  Sterimol/B1: 2.56096  Sterimol/B2: 2.89809  Sterimol/B3: 3.28313
  Sterimol/B4: 7.31768  Sterimol/L: 14.8124 
 
 Surface and Volume Properties
  Accessible surface: 507.352  Positive charged surface: 280.022  Negative charged surface: 227.33  Volume: 267.75
  Hydrophobic surface: 382.466  Hydrophilic surface: 124.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.