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NCID-ZINC05373443

 MMsINC code: MMs02456734
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1)CCCNC
InChI:   InChI=1/C13H16N4O2/c1-14-8-2-3-11-9-13(16-15-11)10-4-6-12(7-5-10)17(18)19/h4-7,9,14H,2-3,8H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -3.16299  SlogP: 2.13687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222025  Sterimol/B1: 2.25736  Sterimol/B2: 3.47667  Sterimol/B3: 4.09869
  Sterimol/B4: 4.36343  Sterimol/L: 18.5027 
 
 Surface and Volume Properties
  Accessible surface: 507.492  Positive charged surface: 313.305  Negative charged surface: 194.187  Volume: 250.125
  Hydrophobic surface: 345.355  Hydrophilic surface: 162.137
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02456735
NCID-ZINC05373443