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AURORAFEINCHEMIE-ZINC01037076

 MMsINC code: MMs00447876
Type: Tautomer
Formula: C8H10N4O
SMILES:   O=C1NN=C(C)C1c1[nH]nc(c1)C
InChI:   InChI=1/C8H10N4O/c1-4-3-6(11-9-4)7-5(2)10-12-8(7)13/h3,7H,1-2H3,(H,9,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=45.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -1.06363  SlogP: 0.30742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128397  Sterimol/B1: 3.22542  Sterimol/B2: 3.30463  Sterimol/B3: 3.8483
  Sterimol/B4: 4.75306  Sterimol/L: 10.8548 
 
 Surface and Volume Properties
  Accessible surface: 376.514  Positive charged surface: 229.245  Negative charged surface: 147.269  Volume: 164.25
  Hydrophobic surface: 216.435  Hydrophilic surface: 160.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00447875
AURORAFEINCHEMIE-ZINC01037076