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ASINEX-ZINC04697824

 MMsINC code: MMs00361343
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=C(NN\C(=C/C(=O)Nc1ncccc1)\C)C(C)C
InChI:   InChI=1/C13H18N4O2/c1-9(2)13(19)17-16-10(3)8-12(18)15-11-6-4-5-7-14-11/h4-9,16H,1-3H3,(H,17,19)(H,14,15,18)/b10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -1.49958  SlogP: 1.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242132  Sterimol/B1: 2.08589  Sterimol/B2: 2.75187  Sterimol/B3: 3.21528
  Sterimol/B4: 7.89688  Sterimol/L: 16.1943 
 
 Surface and Volume Properties
  Accessible surface: 531.043  Positive charged surface: 343.624  Negative charged surface: 187.419  Volume: 257.125
  Hydrophobic surface: 382.578  Hydrophilic surface: 148.465
 
 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


MMs00361344
ASINEX-ZINC04697824