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NCID-ZINC01562161

 MMsINC code: MMs02224181
Type: Neutral
Formula: C9H19N3O
SMILES:   O=C(N)C1(NC(C)C)CCNCC1
InChI:   InChI=1/C9H19N3O/c1-7(2)12-9(8(10)13)3-5-11-6-4-9/h7,11-12H,3-6H2,1-2H3,(H2,10,13)

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Potential Energy
Epot(MMFF94)=41.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.271 g/mol  logS: -0.60978  SlogP: -0.4081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218658  Sterimol/B1: 3.42068  Sterimol/B2: 3.5344  Sterimol/B3: 3.69412
  Sterimol/B4: 4.7758  Sterimol/L: 10.3052 
 
 Surface and Volume Properties
  Accessible surface: 374.302  Positive charged surface: 289.527  Negative charged surface: 84.7751  Volume: 193.125
  Hydrophobic surface: 232.057  Hydrophilic surface: 142.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02224182
NCID-ZINC01562161