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ASINEX-ZINC00806382

 MMsINC code: MMs00172784
Type: Neutral
Formula: C20H17N5O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H17N5O2/c1-2-26-14-5-3-13(4-6-14)18-17-16(12-7-9-23-10-8-12)15(11-21)19(22)27-20(17)25-24-18/h3-10,16H,2,22H2,1H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.389 g/mol  logS: -4.54938  SlogP: 3.08858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122174  Sterimol/B1: 4.07623  Sterimol/B2: 4.99621  Sterimol/B3: 5.26664
  Sterimol/B4: 5.56678  Sterimol/L: 16.8589 
 
 Surface and Volume Properties
  Accessible surface: 594.497  Positive charged surface: 389.778  Negative charged surface: 204.719  Volume: 337.75
  Hydrophobic surface: 366.04  Hydrophilic surface: 228.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.