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APOLLO-ZINC01847836

 MMsINC code: MMs00050073
Type: Neutral
Formula: C9H19N3O
SMILES:   O=C(N(CC)CC)N1CCNCC1
InChI:   InChI=1/C9H19N3O/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.271 g/mol  logS: 0.03745  SlogP: 0.3534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115776  Sterimol/B1: 2.67044  Sterimol/B2: 2.69775  Sterimol/B3: 3.36547
  Sterimol/B4: 6.00478  Sterimol/L: 11.4994 
 
 Surface and Volume Properties
  Accessible surface: 391.826  Positive charged surface: 320.284  Negative charged surface: 71.5422  Volume: 195.375
  Hydrophobic surface: 294.481  Hydrophilic surface: 97.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00050074
APOLLO-ZINC01847836