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NIH-ZINC00090463

 MMsINC code: MMs02520189
Type: Neutral
Formula: C16H22N6O2
SMILES:   O(c1ccc(cc1)\C=N\O)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C16H22N6O2/c1-10(2)18-14-20-15(19-11(3)4)22-16(21-14)24-13-7-5-12(6-8-13)9-17-23/h5-11,23H,1-4H3,(H2,18,19,20,21,22)/b17-9+

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Potential Energy
Epot(MMFF94)=-9.14216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.392 g/mol  logS: -4.76122  SlogP: 3.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788339  Sterimol/B1: 2.4222  Sterimol/B2: 2.51756  Sterimol/B3: 5.07159
  Sterimol/B4: 8.3404  Sterimol/L: 17.6309 
 
 Surface and Volume Properties
  Accessible surface: 620.002  Positive charged surface: 429.641  Negative charged surface: 190.361  Volume: 324.375
  Hydrophobic surface: 361.224  Hydrophilic surface: 258.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02520190
NIH-ZINC00090463