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NCID-ZINC01699799

 MMsINC code: MMs02329762
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=[N+]([O-])c1cc2n(ncc2cc1)CN1CCCCC1
InChI:   InChI=1/C13H16N4O2/c18-17(19)12-5-4-11-9-14-16(13(11)8-12)10-15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.70938  SlogP: 2.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113953  Sterimol/B1: 2.94536  Sterimol/B2: 4.38395  Sterimol/B3: 5.18635
  Sterimol/B4: 5.26247  Sterimol/L: 13.0201 
 
 Surface and Volume Properties
  Accessible surface: 479.641  Positive charged surface: 305.231  Negative charged surface: 168.277  Volume: 244
  Hydrophobic surface: 375.989  Hydrophilic surface: 103.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.