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CHEMBRIDGE-ZINC04675101

 MMsINC code: MMs00775913
Type: Neutral
Formula: C11H16N4O2
SMILES:   O=[N+]([O-])c1cc(C)c(N)cc1N1CCNCC1
InChI:   InChI=1/C11H16N4O2/c1-8-6-11(15(16)17)10(7-9(8)12)14-4-2-13-3-5-14/h6-7,13H,2-5,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.89965  SlogP: 0.89502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111533  Sterimol/B1: 3.59186  Sterimol/B2: 3.59395  Sterimol/B3: 4.49627
  Sterimol/B4: 5.46224  Sterimol/L: 12.5795 
 
 Surface and Volume Properties
  Accessible surface: 436.808  Positive charged surface: 305.745  Negative charged surface: 131.064  Volume: 221.25
  Hydrophobic surface: 277.683  Hydrophilic surface: 159.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00775914
CHEMBRIDGE-ZINC04675101