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NCID-ZINC01649092

 MMsINC code: MMs02289124
Type: Neutral
Formula: C7H17N3O
SMILES:   O(C(C)C)CCCNC(N)=N
InChI:   InChI=1/C7H17N3O/c1-6(2)11-5-3-4-10-7(8)9/h6H,3-5H2,1-2H3,(H4,8,9,10)

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Potential Energy
Epot(MMFF94)=-30.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.233 g/mol  logS: -0.90991  SlogP: 0.28457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581885  Sterimol/B1: 2.93847  Sterimol/B2: 3.03421  Sterimol/B3: 3.20782
  Sterimol/B4: 3.28072  Sterimol/L: 13.7527 
 
 Surface and Volume Properties
  Accessible surface: 403.88  Positive charged surface: 310.122  Negative charged surface: 93.7582  Volume: 175
  Hydrophobic surface: 211.306  Hydrophilic surface: 192.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02289125
NCID-ZINC01649092