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CHEMBLOCK-ZINC00077613

 MMsINC code: MMs00494274
Type: Neutral
Formula: C15H14N4O2
SMILES:   O(C)c1ccc(cc1)C(C(C#N)C#N)c1c([nH]nc1O)C
InChI:   InChI=1/C15H14N4O2/c1-9-13(15(20)19-18-9)14(11(7-16)8-17)10-3-5-12(21-2)6-4-10/h3-6,11,14H,1-2H3,(H2,18,19,20)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -2.32271  SlogP: 2.22759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228662  Sterimol/B1: 2.39945  Sterimol/B2: 4.57998  Sterimol/B3: 5.07047
  Sterimol/B4: 6.30307  Sterimol/L: 13.4978 
 
 Surface and Volume Properties
  Accessible surface: 498.216  Positive charged surface: 291.672  Negative charged surface: 206.544  Volume: 267.75
  Hydrophobic surface: 257.219  Hydrophilic surface: 240.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00494275
CHEMBLOCK-ZINC00077613