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CHEMBLOCK-ZINC04104320

 MMsINC code: MMs00542281
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=[N+]([O-])c1cc(C)c(N)cc1N1CCN(CC1)C
InChI:   InChI=1/C12H18N4O2/c1-9-7-12(16(17)18)11(8-10(9)13)15-5-3-14(2)4-6-15/h7-8H,3-6,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -2.0306  SlogP: 1.23722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876999  Sterimol/B1: 3.58947  Sterimol/B2: 3.59277  Sterimol/B3: 4.4109
  Sterimol/B4: 5.60167  Sterimol/L: 13.728 
 
 Surface and Volume Properties
  Accessible surface: 466.068  Positive charged surface: 339.814  Negative charged surface: 126.254  Volume: 238.125
  Hydrophobic surface: 335.307  Hydrophilic surface: 130.761
 
 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


MMs00542282
CHEMBLOCK-ZINC04104320