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MAYBRIDGE-ZINC01041069

 MMsINC code: MMs02154100
Type: Tautomer
Formula: C16H20N4
SMILES:   n12c3cc(C)c(cc3nc1N=C(N)C=C2C(CC)C)C
InChI:   InChI=1/C16H20N4/c1-5-9(2)13-8-15(17)19-16-18-12-6-10(3)11(4)7-14(12)20(13)16/h6-9H,5H2,1-4H3,(H2,17,18,19)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -5.29735  SlogP: 3.54244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536159  Sterimol/B1: 1.969  Sterimol/B2: 2.43507  Sterimol/B3: 4.00126
  Sterimol/B4: 8.43873  Sterimol/L: 13.395 
 
 Surface and Volume Properties
  Accessible surface: 492.924  Positive charged surface: 312.676  Negative charged surface: 180.248  Volume: 272.5
  Hydrophobic surface: 320.394  Hydrophilic surface: 172.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02154099
MAYBRIDGE-ZINC01041069