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ASINEX-ZINC04712832

 MMsINC code: MMs00362274
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC(=O)C(n1ccnc1)CC(=O)NN(C)C
InChI:   InChI=1/C9H14N4O3/c1-12(2)11-8(14)5-7(9(15)16)13-4-3-10-6-13/h3-4,6-7H,5H2,1-2H3,(H,11,14)(H,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: 0.29369  SlogP: -0.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093752  Sterimol/B1: 2.88399  Sterimol/B2: 3.77227  Sterimol/B3: 3.89498
  Sterimol/B4: 4.10445  Sterimol/L: 13.6688 
 
 Surface and Volume Properties
  Accessible surface: 443.985  Positive charged surface: 347.243  Negative charged surface: 96.7414  Volume: 209.75
  Hydrophobic surface: 294.948  Hydrophilic surface: 149.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules


MMs00362275
ASINEX-ZINC04712832