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ENAMINE-ZINC05424505

 MMsINC code: MMs01611420
Type: Neutral
Formula: C19H18N4O3
SMILES:   Oc1ccccc1C(=O)NNC(=O)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C19H18N4O3/c1-12-17(13(2)23(22-12)14-8-4-3-5-9-14)19(26)21-20-18(25)15-10-6-7-11-16(15)24/h3-11,24H,1-2H3,(H,20,25)(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.00214  SlogP: 2.26954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697345  Sterimol/B1: 2.23337  Sterimol/B2: 3.22612  Sterimol/B3: 5.12973
  Sterimol/B4: 7.43705  Sterimol/L: 19.4235 
 
 Surface and Volume Properties
  Accessible surface: 624.718  Positive charged surface: 340.253  Negative charged surface: 284.465  Volume: 329.625
  Hydrophobic surface: 480.906  Hydrophilic surface: 143.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.