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NCID-ZINC06041429

 MMsINC code: MMs02519633
Type: Neutral
Formula: C16H20N4O2
SMILES:   O(C(C)(C)C)C(=O)NC1=NC(CN1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H20N4O2/c1-16(2,3)22-15(21)20-14-18-9-13(19-14)11-8-17-12-7-5-4-6-10(11)12/h4-8,13,17H,9H2,1-3H3,(H2,18,19,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -3.3515  SlogP: 2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591538  Sterimol/B1: 2.51393  Sterimol/B2: 2.74758  Sterimol/B3: 3.87569
  Sterimol/B4: 6.51494  Sterimol/L: 17.0928 
 
 Surface and Volume Properties
  Accessible surface: 556.366  Positive charged surface: 373.96  Negative charged surface: 178.74  Volume: 293.125
  Hydrophobic surface: 355.875  Hydrophilic surface: 200.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.