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NCID-ZINC01654861

 MMsINC code: MMs02293527
Type: Neutral
Formula: C8H17N3O2
SMILES:   OC(=O)CN1CCNCCNCC1
InChI:   InChI=1/C8H17N3O2/c12-8(13)7-11-5-3-9-1-2-10-4-6-11/h9-10H,1-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: 0.83301  SlogP: -1.4342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215504  Sterimol/B1: 2.52173  Sterimol/B2: 3.16082  Sterimol/B3: 4.00514
  Sterimol/B4: 5.17641  Sterimol/L: 11.3099 
 
 Surface and Volume Properties
  Accessible surface: 373.208  Positive charged surface: 316.214  Negative charged surface: 56.9939  Volume: 182.875
  Hydrophobic surface: 237.032  Hydrophilic surface: 136.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02293528
NCID-ZINC01654861