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CHEMBRIDGE-ZINC04688289

 MMsINC code: MMs00776988
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1NC
InChI:   InChI=1/C12H18N4O2/c1-13-11-9-10(3-4-12(11)16(17)18)15-7-5-14(2)6-8-15/h3-4,9,13H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -1.94571  SlogP: 1.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416868  Sterimol/B1: 2.10894  Sterimol/B2: 2.76087  Sterimol/B3: 3.44338
  Sterimol/B4: 7.21583  Sterimol/L: 14.354 
 
 Surface and Volume Properties
  Accessible surface: 469.644  Positive charged surface: 351.449  Negative charged surface: 118.195  Volume: 239.625
  Hydrophobic surface: 363.601  Hydrophilic surface: 106.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00776989
CHEMBRIDGE-ZINC04688289