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IFLAB-ZINC01794478

 MMsINC code: MMs01986689
Type: Neutral
Formula: C11H15N3O
SMILES:   O=C(N\N=C\c1ccc(cc1)C(C)C)N
InChI:   InChI=1/C11H15N3O/c1-8(2)10-5-3-9(4-6-10)7-13-14-11(12)15/h3-8H,1-2H3,(H3,12,14,15)/b13-7+

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Potential Energy
Epot(MMFF94)=29.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -3.22182  SlogP: 1.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05011  Sterimol/B1: 2.37455  Sterimol/B2: 3.06474  Sterimol/B3: 4.87398
  Sterimol/B4: 5.21186  Sterimol/L: 14.6095 
 
 Surface and Volume Properties
  Accessible surface: 442.688  Positive charged surface: 288.795  Negative charged surface: 153.893  Volume: 210.125
  Hydrophobic surface: 239.405  Hydrophilic surface: 203.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.