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NANOSIN-ZINC01636106

 MMsINC code: MMs02199033
Type: Neutral
Formula: C9H12N2O3
SMILES:   O=C1NC(=O)N(C=C1C)COCC=C
InChI:   InChI=1/C9H12N2O3/c1-3-4-14-6-11-5-7(2)8(12)10-9(11)13/h3,5H,1,4,6H2,2H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=-7.81297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -0.66838  SlogP: 0.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194628  Sterimol/B1: 2.30855  Sterimol/B2: 3.29856  Sterimol/B3: 3.78208
  Sterimol/B4: 6.33789  Sterimol/L: 11.6695 
 
 Surface and Volume Properties
  Accessible surface: 404.24  Positive charged surface: 246.07  Negative charged surface: 158.171  Volume: 184.375
  Hydrophobic surface: 209.508  Hydrophilic surface: 194.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.