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CHEMDIV-ZINC06786410

 MMsINC code: MMs01023740
Type: Neutral
Formula: C14H13N5O2
SMILES:   OC(=O)c1cc(NC=2n3nc(nc3N=C(C=2)C)C)ccc1
InChI:   InChI=1/C14H13N5O2/c1-8-6-12(19-14(15-8)16-9(2)18-19)17-11-5-3-4-10(7-11)13(20)21/h3-7,17H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.27079  SlogP: 2.30122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235278  Sterimol/B1: 2.61628  Sterimol/B2: 3.47065  Sterimol/B3: 5.02097
  Sterimol/B4: 7.64494  Sterimol/L: 12.992 
 
 Surface and Volume Properties
  Accessible surface: 505.648  Positive charged surface: 303.979  Negative charged surface: 201.669  Volume: 259.875
  Hydrophobic surface: 326.248  Hydrophilic surface: 179.4
 
 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


MMs01023741
CHEMDIV-ZINC06786410