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CHEMDIV-ZINC00759504

 MMsINC code: MMs00858745
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=C(C)c1c(nc(nc1NC(=O)C)C)C
InChI:   InChI=1/C10H13N3O2/c1-5-9(6(2)14)10(13-8(4)15)12-7(3)11-5/h1-4H3,(H,11,12,13,15)

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Potential Energy
Epot(MMFF94)=31.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.4264  SlogP: 1.25444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770972  Sterimol/B1: 3.0011  Sterimol/B2: 3.44875  Sterimol/B3: 4.38921
  Sterimol/B4: 6.24523  Sterimol/L: 11.763 
 
 Surface and Volume Properties
  Accessible surface: 424.661  Positive charged surface: 264.916  Negative charged surface: 159.745  Volume: 198.375
  Hydrophobic surface: 319.866  Hydrophilic surface: 104.795
 
 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.