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NCID-ZINC04958312

 MMsINC code: MMs02418515
Type: Neutral
Formula: C12H23N3O2
SMILES:   O\N=C/1\CCCCN(CCCC\C\1=N\O)CC
InChI:   InChI=1/C12H23N3O2/c1-2-15-9-5-3-7-11(13-16)12(14-17)8-4-6-10-15/h16-17H,2-10H2,1H3/b13-11+,14-12+

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Potential Energy
Epot(MMFF94)=86.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.335 g/mol  logS: -0.82854  SlogP: 2.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285374  Sterimol/B1: 3.57463  Sterimol/B2: 4.35461  Sterimol/B3: 4.6487
  Sterimol/B4: 4.74811  Sterimol/L: 11.4363 
 
 Surface and Volume Properties
  Accessible surface: 446.057  Positive charged surface: 342.56  Negative charged surface: 103.497  Volume: 248.5
  Hydrophobic surface: 298.322  Hydrophilic surface: 147.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02418516
NCID-ZINC04958312