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PUBCHEM-ZINC00591050

 MMsINC code: MMs02711145
Type: Neutral
Formula: C25H25N7
SMILES:   n1c2cc(ccc2n(C)c1CNc1ccc(cc1)C(N)=N)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.524 g/mol  logS: -5.62155  SlogP: 5.06789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458088  Sterimol/B1: 3.74241  Sterimol/B2: 3.75245  Sterimol/B3: 5.37303
  Sterimol/B4: 5.86386  Sterimol/L: 20.6429 
 
 Surface and Volume Properties
  Accessible surface: 719.231  Positive charged surface: 446.526  Negative charged surface: 272.705  Volume: 419.5
  Hydrophobic surface: 529.574  Hydrophilic surface: 189.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02711146
PUBCHEM-ZINC00591050