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NCID-ZINC01666489

 MMsINC code: MMs02302694
Type: Neutral
Formula: C6H15N3O
SMILES:   O=C(NN)C(N)CC(C)C
InChI:   InChI=1/C6H15N3O/c1-4(2)3-5(7)6(10)9-8/h4-5H,3,7-8H2,1-2H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=58.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.206 g/mol  logS: -1.09981  SlogP: -0.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173591  Sterimol/B1: 2.33389  Sterimol/B2: 3.00167  Sterimol/B3: 4.45491
  Sterimol/B4: 4.50398  Sterimol/L: 11.2305 
 
 Surface and Volume Properties
  Accessible surface: 352.94  Positive charged surface: 247.446  Negative charged surface: 105.494  Volume: 150.5
  Hydrophobic surface: 134.689  Hydrophilic surface: 218.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02302695
NCID-ZINC01666489