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NCID-ZINC01651617

 MMsINC code: MMs02290947
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C1NC(C#C)C1N(CC)CC
InChI:   InChI=1/C9H14N2O/c1-4-7-8(9(12)10-7)11(5-2)6-3/h1,7-8H,5-6H2,2-3H3,(H,10,12)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=37.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -1.38291  SlogP: -0.171592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245006  Sterimol/B1: 2.20364  Sterimol/B2: 3.32496  Sterimol/B3: 4.53573
  Sterimol/B4: 6.46578  Sterimol/L: 10.9791 
 
 Surface and Volume Properties
  Accessible surface: 384.815  Positive charged surface: 218.628  Negative charged surface: 150.911  Volume: 178
  Hydrophobic surface: 260.138  Hydrophilic surface: 124.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02290948
NCID-ZINC01651617