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CHEMDIV-ZINC06785984

 MMsINC code: MMs01023552
Type: Neutral
Formula: C21H19N5O2
SMILES:   OC(=O)c1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)c(cc1)C
InChI:   InChI=1/C21H19N5O2/c1-12-8-9-15(21(27)28)11-18(12)23-19-20(26-14(3)10-13(2)25-26)24-17-7-5-4-6-16(17)22-19/h4-11H,1-3H3,(H,22,23)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -3.83748  SlogP: 4.18256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388344  Sterimol/B1: 2.51438  Sterimol/B2: 2.54079  Sterimol/B3: 4.05276
  Sterimol/B4: 11.2763  Sterimol/L: 15.2101 
 
 Surface and Volume Properties
  Accessible surface: 604.707  Positive charged surface: 364.119  Negative charged surface: 240.587  Volume: 351.5
  Hydrophobic surface: 466.902  Hydrophilic surface: 137.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs01023553
CHEMDIV-ZINC06785984