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CHEMBLOCK-ZINC00050963

 MMsINC code: MMs00489011
Type: Neutral
Formula: C17H18N4O
SMILES:   O(C)c1ccc(cc1)-c1c2c(nc(N)c1C#N)CCN(C2)C
InChI:   InChI=1/C17H18N4O/c1-21-8-7-15-14(10-21)16(13(9-18)17(19)20-15)11-3-5-12(22-2)6-4-11/h3-6H,7-8,10H2,1-2H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.19481  SlogP: 2.46535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807116  Sterimol/B1: 2.15495  Sterimol/B2: 3.17697  Sterimol/B3: 3.80762
  Sterimol/B4: 9.97446  Sterimol/L: 14.2932 
 
 Surface and Volume Properties
  Accessible surface: 528.929  Positive charged surface: 397.044  Negative charged surface: 130.758  Volume: 291.125
  Hydrophobic surface: 378.555  Hydrophilic surface: 150.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00489012
CHEMBLOCK-ZINC00050963