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CHEMBLOCK-ZINC01422778

 MMsINC code: MMs00519312
Type: Neutral
Formula: C13H14N4O2
SMILES:   O=C(NC(=O)Nc1n[nH]c(c1)C)c1cc(ccc1)C
InChI:   InChI=1/C13H14N4O2/c1-8-4-3-5-10(6-8)12(18)15-13(19)14-11-7-9(2)16-17-11/h3-7H,1-2H3,(H3,14,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=35.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -3.11801  SlogP: 1.98844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00477778  Sterimol/B1: 2.10476  Sterimol/B2: 2.36964  Sterimol/B3: 2.51233
  Sterimol/B4: 5.92014  Sterimol/L: 16.9576 
 
 Surface and Volume Properties
  Accessible surface: 499.375  Positive charged surface: 293.635  Negative charged surface: 205.739  Volume: 242.75
  Hydrophobic surface: 325.797  Hydrophilic surface: 173.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.