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IBS-ZINC05120024

 MMsINC code: MMs01923658
Type: Neutral
Formula: C18H25N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCc1ccccc1)N1CCN(CC1)CC
InChI:   InChI=1/C18H25N7O2/c1-2-23-10-12-24(13-11-23)17-15(25(26)27)16(19)21-18(22-17)20-9-8-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H3,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.445 g/mol  logS: -3.95029  SlogP: 1.76347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539722  Sterimol/B1: 2.36837  Sterimol/B2: 3.03055  Sterimol/B3: 4.50511
  Sterimol/B4: 8.49045  Sterimol/L: 19.9412 
 
 Surface and Volume Properties
  Accessible surface: 670.725  Positive charged surface: 467.875  Negative charged surface: 202.85  Volume: 353.375
  Hydrophobic surface: 456.599  Hydrophilic surface: 214.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01923659
IBS-ZINC05120024