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ENAMINE-ZINC03211379

 MMsINC code: MMs01307705
Type: Neutral
Formula: C20H23N7O
SMILES:   O=C(N\N=C\c1c(n(nc1C)CCC#N)C)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C20H23N7O/c1-5-26-15(4)23-18-11-16(7-8-19(18)26)20(28)24-22-12-17-13(2)25-27(14(17)3)10-6-9-21/h7-8,11-12H,5-6,10H2,1-4H3,(H,24,28)/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.452 g/mol  logS: -3.38748  SlogP: 3.38834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142425  Sterimol/B1: 2.04907  Sterimol/B2: 2.40651  Sterimol/B3: 3.92963
  Sterimol/B4: 7.03437  Sterimol/L: 22.7167 
 
 Surface and Volume Properties
  Accessible surface: 698.692  Positive charged surface: 444.812  Negative charged surface: 253.879  Volume: 373.5
  Hydrophobic surface: 481.642  Hydrophilic surface: 217.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01307706
ENAMINE-ZINC03211379