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ASINEX-ZINC04198680

 MMsINC code: MMs00317406
Type: Neutral
Formula: C7H9N3O2
SMILES:   OC(=O)c1cnc(nc1)N(C)C
InChI:   InChI=1/C7H9N3O2/c1-10(2)7-8-3-5(4-9-7)6(11)12/h3-4H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=5.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -0.78629  SlogP: 0.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195761  Sterimol/B1: 2.51319  Sterimol/B2: 2.51332  Sterimol/B3: 2.59927
  Sterimol/B4: 4.74828  Sterimol/L: 11.7545 
 
 Surface and Volume Properties
  Accessible surface: 356.928  Positive charged surface: 302.94  Negative charged surface: 53.9875  Volume: 156.625
  Hydrophobic surface: 239.716  Hydrophilic surface: 117.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00317407
ASINEX-ZINC04198680