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CHEMDIV-ZINC06780679

 MMsINC code: MMs01021335
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCc1ncccc1
InChI:   InChI=1/C14H13N5O2/c20-13(16-8-11-4-1-2-6-15-11)9-19-14(21)12-5-3-7-18(12)10-17-19/h1-7,10H,8-9H2,(H,16,20)

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Potential Energy
Epot(MMFF94)=70.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -1.38954  SlogP: 0.7131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321308  Sterimol/B1: 2.9192  Sterimol/B2: 3.26838  Sterimol/B3: 3.28575
  Sterimol/B4: 5.38156  Sterimol/L: 17.7145 
 
 Surface and Volume Properties
  Accessible surface: 529.371  Positive charged surface: 331.561  Negative charged surface: 197.81  Volume: 258.25
  Hydrophobic surface: 355.739  Hydrophilic surface: 173.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.