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CHEMDIV-ZINC03654659

 MMsINC code: MMs00914526
Type: Neutral
Formula: C21H17N5
SMILES:   [nH]1c2c(nc1-c1nc(ccc1)-c1[nH]c3c(n1)cc(cc3)C)cc(cc2)C
InChI:   InChI=1/C21H17N5/c1-12-6-8-14-18(10-12)25-20(23-14)16-4-3-5-17(22-16)21-24-15-9-7-13(2)11-19(15)26-21/h3-11H,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.402 g/mol  logS: -7.2229  SlogP: 4.78504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267897  Sterimol/B1: 2.51182  Sterimol/B2: 2.51524  Sterimol/B3: 3.67164
  Sterimol/B4: 7.06114  Sterimol/L: 20.2212 
 
 Surface and Volume Properties
  Accessible surface: 626.774  Positive charged surface: 366.438  Negative charged surface: 260.336  Volume: 333.25
  Hydrophobic surface: 536.04  Hydrophilic surface: 90.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs00914527
CHEMDIV-ZINC03654659