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PUBCHEM-ZINC06222190

 MMsINC code: MMs03618152
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)CC(=O)N)C2)=CC=C1
InChI:   InChI=1/C13H17N3O2/c14-12(17)8-15-5-9-4-10(7-15)11-2-1-3-13(18)16(11)6-9/h1-3,9-10H,4-8H2,(H2,14,17)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=69.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.39186  SlogP: -0.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35568  Sterimol/B1: 2.43959  Sterimol/B2: 3.57691  Sterimol/B3: 4.80828
  Sterimol/B4: 7.26724  Sterimol/L: 10.54 
 
 Surface and Volume Properties
  Accessible surface: 429.655  Positive charged surface: 320.837  Negative charged surface: 108.818  Volume: 231.25
  Hydrophobic surface: 301.646  Hydrophilic surface: 128.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03618153
PUBCHEM-ZINC06222190