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NCID-ZINC01558840

 MMsINC code: MMs02221754
Type: Neutral
Formula: C10H12N2O2
SMILES:   O(C(=O)c1cc(ccc1)C(N)=N)CC
InChI:   InChI=1/C10H12N2O2/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h3-6H,2H2,1H3,(H3,11,12)

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Potential Energy
Epot(MMFF94)=34.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -2.5467  SlogP: 1.14737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105638  Sterimol/B1: 2.37515  Sterimol/B2: 2.37647  Sterimol/B3: 3.19574
  Sterimol/B4: 5.46533  Sterimol/L: 14.3052 
 
 Surface and Volume Properties
  Accessible surface: 406.482  Positive charged surface: 251.824  Negative charged surface: 154.658  Volume: 189.25
  Hydrophobic surface: 233.1  Hydrophilic surface: 173.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02221755
NCID-ZINC01558840