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PUBCHEM-ZINC00004103

 MMsINC code: MMs02625772
Type: Neutral
Formula: C10H14N4O
SMILES:   O=C1N(c2nc(ncc2C1)NC(C)C)C
InChI:   InChI=1/C10H14N4O/c1-6(2)12-10-11-5-7-4-8(15)14(3)9(7)13-10/h5-6H,4H2,1-3H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=-9.11641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: -1.93159  SlogP: 0.81577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598589  Sterimol/B1: 2.46457  Sterimol/B2: 3.25764  Sterimol/B3: 4.09212
  Sterimol/B4: 5.30835  Sterimol/L: 13.4492 
 
 Surface and Volume Properties
  Accessible surface: 430.916  Positive charged surface: 340.863  Negative charged surface: 90.0528  Volume: 200.5
  Hydrophobic surface: 292.636  Hydrophilic surface: 138.28
 
 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.