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CHEMBLOCK-ZINC00106307

 MMsINC code: MMs00498401
Type: Neutral
Formula: C12H14N4O
SMILES:   O=C(N)CCN1CCn2c3c(nc12)cccc3
InChI:   InChI=1/C12H14N4O/c13-11(17)5-6-15-7-8-16-10-4-2-1-3-9(10)14-12(15)16/h1-4H,5-8H2,(H2,13,17)

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Potential Energy
Epot(MMFF94)=75.8283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.53706  SlogP: 0.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395333  Sterimol/B1: 2.55605  Sterimol/B2: 2.96462  Sterimol/B3: 3.0452
  Sterimol/B4: 7.06612  Sterimol/L: 13.6317 
 
 Surface and Volume Properties
  Accessible surface: 454.461  Positive charged surface: 315.509  Negative charged surface: 138.952  Volume: 219.375
  Hydrophobic surface: 303.839  Hydrophilic surface: 150.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.