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ASINEX-ZINC00315925

 MMsINC code: MMs00117076
Type: Neutral
Formula: C9H15N3O4
SMILES:   O=C1NC(=O)NC(C)=C1N(CCO)CCO
InChI:   InChI=1/C9H15N3O4/c1-6-7(8(15)11-9(16)10-6)12(2-4-13)3-5-14/h13-14H,2-5H2,1H3,(H2,10,11,15,16)

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Potential Energy
Epot(MMFF94)=50.4772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: -0.27757  SlogP: -1.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34617  Sterimol/B1: 2.27564  Sterimol/B2: 2.98052  Sterimol/B3: 5.14153
  Sterimol/B4: 5.86015  Sterimol/L: 11.0497 
 
 Surface and Volume Properties
  Accessible surface: 406.381  Positive charged surface: 299.201  Negative charged surface: 107.18  Volume: 206.125
  Hydrophobic surface: 179.143  Hydrophilic surface: 227.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.