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PUBCHEM-ZINC03641717

 MMsINC code: MMs03031477
Type: Neutral
Formula: C9H17N3O
SMILES:   O=C(NC(C#N)C)C(N)CC(C)C
InChI:   InChI=1/C9H17N3O/c1-6(2)4-8(11)9(13)12-7(3)5-10/h6-8H,4,11H2,1-3H3,(H,12,13)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=34.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.255 g/mol  logS: -1.71847  SlogP: 0.388084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171778  Sterimol/B1: 2.47906  Sterimol/B2: 2.48652  Sterimol/B3: 5.0891
  Sterimol/B4: 5.36007  Sterimol/L: 12.4453 
 
 Surface and Volume Properties
  Accessible surface: 422.738  Positive charged surface: 274.806  Negative charged surface: 147.933  Volume: 196.375
  Hydrophobic surface: 197.142  Hydrophilic surface: 225.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03031478
PUBCHEM-ZINC03641717