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NCID-ZINC04721779

 MMsINC code: MMs02397226
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1N=C(NC(C1)C(OCC)=O)N
InChI:   InChI=1/C7H11N3O3/c1-2-13-6(12)4-3-5(11)10-7(8)9-4/h4H,2-3H2,1H3,(H3,8,9,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.7235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.95854  SlogP: -1.2473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132257  Sterimol/B1: 3.39151  Sterimol/B2: 3.50872  Sterimol/B3: 3.67945
  Sterimol/B4: 4.16356  Sterimol/L: 11.6163 
 
 Surface and Volume Properties
  Accessible surface: 380.97  Positive charged surface: 265.947  Negative charged surface: 115.024  Volume: 163.375
  Hydrophobic surface: 167.965  Hydrophilic surface: 213.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.