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ACROSORGANICS-ZINC04262536

 MMsINC code: MMs00017616
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C(N)C1CCCC1N
InChI:   InChI=1/C6H12N2O/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H2,8,9)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=19.4998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.07109  SlogP: -0.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209583  Sterimol/B1: 2.84655  Sterimol/B2: 3.23205  Sterimol/B3: 3.46304
  Sterimol/B4: 4.64248  Sterimol/L: 9.23158 
 
 Surface and Volume Properties
  Accessible surface: 307.038  Positive charged surface: 240.649  Negative charged surface: 66.3891  Volume: 130.125
  Hydrophobic surface: 167.001  Hydrophilic surface: 140.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00017617
ACROSORGANICS-ZINC04262536