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MAYBRIDGE-ZINC00075631

 MMsINC code: MMs02128000
Type: Neutral
Formula: C13H16N4O
SMILES:   O=C(Nc1nn(c(c1)C)-c1ccccc1)N(C)C
InChI:   InChI=1/C13H16N4O/c1-10-9-12(14-13(18)16(2)3)15-17(10)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -2.10076  SlogP: 2.27422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266017  Sterimol/B1: 2.22042  Sterimol/B2: 2.26655  Sterimol/B3: 3.2789
  Sterimol/B4: 6.77918  Sterimol/L: 15.8127 
 
 Surface and Volume Properties
  Accessible surface: 490.387  Positive charged surface: 335.06  Negative charged surface: 155.327  Volume: 243.25
  Hydrophobic surface: 417.157  Hydrophilic surface: 73.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.