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CHEMBLOCK-ZINC04622814

 MMsINC code: MMs00563330
Type: Neutral
Formula: C13H15N5O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(cc1NCCCN(C)C)C#N
InChI:   InChI=1/C13H15N5O2/c1-17(2)5-3-4-16-12-6-10(8-14)11(9-15)7-13(12)18(19)20/h6-7,16H,3-5H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.296 g/mol  logS: -2.77309  SlogP: 1.70177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320143  Sterimol/B1: 2.44562  Sterimol/B2: 3.8408  Sterimol/B3: 4.93889
  Sterimol/B4: 6.282  Sterimol/L: 16.7658 
 
 Surface and Volume Properties
  Accessible surface: 520.487  Positive charged surface: 320.878  Negative charged surface: 199.609  Volume: 261
  Hydrophobic surface: 290.347  Hydrophilic surface: 230.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00563331
CHEMBLOCK-ZINC04622814