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PUBCHEM-ZINC05133634

 MMsINC code: MMs03208550
Type: Neutral
Formula: C9H17N3O3
SMILES:   OCCN(N=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C9H17N3O3/c13-7-6-12(11-15)9(14)10-8-4-2-1-3-5-8/h8,13H,1-7H2,(H,10,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.253 g/mol  logS: -1.30628  SlogP: 1.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820975  Sterimol/B1: 2.65525  Sterimol/B2: 3.45918  Sterimol/B3: 3.67064
  Sterimol/B4: 4.29634  Sterimol/L: 12.9068 
 
 Surface and Volume Properties
  Accessible surface: 428.276  Positive charged surface: 310.831  Negative charged surface: 117.445  Volume: 203.5
  Hydrophobic surface: 347.819  Hydrophilic surface: 80.457
 
 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: no related molecules available.