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NCID-ZINC01669625

 MMsINC code: MMs02305691
Type: Neutral
Formula: C16H20N4O
SMILES:   O=C1NC(=NC=2N(c3c(cc(C)c(c3)C)C(C1=2)(C)C)C)N
InChI:   InChI=1/C16H20N4O/c1-8-6-10-11(7-9(8)2)20(5)13-12(16(10,3)4)14(21)19-15(17)18-13/h6-7H,1-5H3,(H3,17,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -4.86206  SlogP: 1.68694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771148  Sterimol/B1: 2.85439  Sterimol/B2: 3.67717  Sterimol/B3: 4.25881
  Sterimol/B4: 6.07128  Sterimol/L: 14.0196 
 
 Surface and Volume Properties
  Accessible surface: 498.356  Positive charged surface: 358.379  Negative charged surface: 139.977  Volume: 276.75
  Hydrophobic surface: 320.224  Hydrophilic surface: 178.132
 
 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.