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AURORAFEINCHEMIE-ZINC01037076

 MMsINC code: MMs00447875
Type: Neutral
Formula: C8H10N4O
SMILES:   Oc1n[nH]c(C)c1-c1[nH]nc(c1)C
InChI:   InChI=1/C8H10N4O/c1-4-3-6(11-9-4)7-5(2)10-12-8(7)13/h3H,1-2H3,(H,9,11)(H2,10,12,13)

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Potential Energy
Epot(MMFF94)=33.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -1.22823  SlogP: 1.12224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617396  Sterimol/B1: 2.43517  Sterimol/B2: 3.21051  Sterimol/B3: 3.58686
  Sterimol/B4: 4.77089  Sterimol/L: 11.401 
 
 Surface and Volume Properties
  Accessible surface: 372.311  Positive charged surface: 225.47  Negative charged surface: 146.841  Volume: 167.125
  Hydrophobic surface: 196.518  Hydrophilic surface: 175.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00447876
AURORAFEINCHEMIE-ZINC01037076