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PUBCHEM-ZINC00330582

 MMsINC code: MMs02656512
Type: Neutral
Formula: C9H15N3O4
SMILES:   O=C1NC(=O)NC=C1N(CC(OC)OC)C
InChI:   InChI=1/C9H15N3O4/c1-12(5-7(15-2)16-3)6-4-10-9(14)11-8(6)13/h4,7H,5H2,1-3H3,(H2,10,11,13,14)

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Potential Energy
Epot(MMFF94)=56.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: -0.5425  SlogP: -0.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21299  Sterimol/B1: 2.38569  Sterimol/B2: 2.65225  Sterimol/B3: 4.6045
  Sterimol/B4: 7.09573  Sterimol/L: 12.1103 
 
 Surface and Volume Properties
  Accessible surface: 428.618  Positive charged surface: 350.859  Negative charged surface: 77.7588  Volume: 208.375
  Hydrophobic surface: 270.182  Hydrophilic surface: 158.436
 
 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: no related molecules available.