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MAYBRIDGE-ZINC04299374

 MMsINC code: MMs02163123
Type: Neutral
Formula: C10H14N4O2
SMILES:   O=[N+]([O-])c1cccnc1N1CCCNCC1
InChI:   InChI=1/C10H14N4O2/c15-14(16)9-3-1-5-12-10(9)13-7-2-4-11-6-8-13/h1,3,5,11H,2,4,6-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: -1.27319  SlogP: 0.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160314  Sterimol/B1: 3.29657  Sterimol/B2: 3.42441  Sterimol/B3: 3.87285
  Sterimol/B4: 5.61061  Sterimol/L: 11.9544 
 
 Surface and Volume Properties
  Accessible surface: 402.524  Positive charged surface: 284.226  Negative charged surface: 118.298  Volume: 205.375
  Hydrophobic surface: 292.472  Hydrophilic surface: 110.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02163124
MAYBRIDGE-ZINC04299374