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NCID-ZINC05410820

 MMsINC code: MMs02460066
Type: Neutral
Formula: C11H14N4O3
SMILES:   O=C/1NC=2N(C)C(=O)N(C)C(=O)C=2\C\1=C/N(C)C
InChI:   InChI=1/C11H14N4O3/c1-13(2)5-6-7-8(12-9(6)16)14(3)11(18)15(4)10(7)17/h5H,1-4H3,(H,12,16)/b6-5-

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Potential Energy
Epot(MMFF94)=80.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.258 g/mol  logS: -1.06688  SlogP: -0.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326591  Sterimol/B1: 2.23693  Sterimol/B2: 2.55598  Sterimol/B3: 2.80489
  Sterimol/B4: 7.09846  Sterimol/L: 12.9182 
 
 Surface and Volume Properties
  Accessible surface: 448.287  Positive charged surface: 371.989  Negative charged surface: 76.2978  Volume: 224.375
  Hydrophobic surface: 317.012  Hydrophilic surface: 131.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.