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PUBCHEM-ZINC03173542

 MMsINC code: MMs03005096
Type: Neutral
Formula: C9H15N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(NCCCO)=C1
InChI:   InChI=1/C9H15N3O3/c1-11-7(10-4-3-5-13)6-8(14)12(2)9(11)15/h6,10,13H,3-5H2,1-2H3

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Potential Energy
Epot(MMFF94)=-8.73827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -0.322  SlogP: -0.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253064  Sterimol/B1: 2.03347  Sterimol/B2: 2.51616  Sterimol/B3: 2.53647
  Sterimol/B4: 7.02575  Sterimol/L: 14.1989 
 
 Surface and Volume Properties
  Accessible surface: 424.176  Positive charged surface: 333.891  Negative charged surface: 90.2851  Volume: 200.625
  Hydrophobic surface: 276.041  Hydrophilic surface: 148.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.