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ASINEX-ZINC04217823

 MMsINC code: MMs00318754
Type: Neutral
Formula: C10H12N4O2
SMILES:   O(CC)c1ccc(cc1OC)-c1[nH]nnn1
InChI:   InChI=1/C10H12N4O2/c1-3-16-8-5-4-7(6-9(8)15-2)10-11-13-14-12-10/h4-6H,3H2,1-2H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=58.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -2.44909  SlogP: 1.274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186855  Sterimol/B1: 2.37669  Sterimol/B2: 2.37914  Sterimol/B3: 3.58955
  Sterimol/B4: 6.34439  Sterimol/L: 13.9163 
 
 Surface and Volume Properties
  Accessible surface: 431.509  Positive charged surface: 268.291  Negative charged surface: 129.336  Volume: 203.625
  Hydrophobic surface: 314.762  Hydrophilic surface: 116.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00318755
ASINEX-ZINC04217823