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NCID-ZINC03776168

 MMsINC code: MMs02380973
Type: Neutral
Formula: C12H23N3O2
SMILES:   OC(=O)CCCCCCCCCCCN=[N+]=[N-]
InChI:   InChI=1/C12H23N3O2/c13-15-14-11-9-7-5-3-1-2-4-6-8-10-12(16)17/h1-11H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.80694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.335 g/mol  logS: -3.33105  SlogP: 4.2823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0204091  Sterimol/B1: 2.5454  Sterimol/B2: 2.86752  Sterimol/B3: 3.12274
  Sterimol/B4: 3.42694  Sterimol/L: 21.6642 
 
 Surface and Volume Properties
  Accessible surface: 549.349  Positive charged surface: 379.265  Negative charged surface: 170.083  Volume: 253.75
  Hydrophobic surface: 356.86  Hydrophilic surface: 192.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02380974
NCID-ZINC03776168