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ACROSORGANICS-ZINC03785353

 MMsINC code: MMs00015075
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C1NCCCCC1N
InChI:   InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=39.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.20862  SlogP: -0.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.524865  Sterimol/B1: 2.43867  Sterimol/B2: 3.26697  Sterimol/B3: 3.36629
  Sterimol/B4: 5.3302  Sterimol/L: 7.9678 
 
 Surface and Volume Properties
  Accessible surface: 294.98  Positive charged surface: 231.692  Negative charged surface: 63.2885  Volume: 128.5
  Hydrophobic surface: 178.538  Hydrophilic surface: 116.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.