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CHEMBLOCK-ZINC03894078

 MMsINC code: MMs00540780
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=[N+]([O-])c1c2c(nccc2)c(NCCNCC)cc1
InChI:   InChI=1/C13H16N4O2/c1-2-14-8-9-15-11-5-6-12(17(18)19)10-4-3-7-16-13(10)11/h3-7,14-15H,2,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.65426  SlogP: 2.1644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138424  Sterimol/B1: 2.39676  Sterimol/B2: 2.51811  Sterimol/B3: 4.5332
  Sterimol/B4: 5.64772  Sterimol/L: 16.2965 
 
 Surface and Volume Properties
  Accessible surface: 505.154  Positive charged surface: 326.846  Negative charged surface: 172.902  Volume: 248.875
  Hydrophobic surface: 355.061  Hydrophilic surface: 150.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00540781
CHEMBLOCK-ZINC03894078