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NCID-ZINC01760442

 MMsINC code: MMs02366957
Type: Neutral
Formula: C9H17N3O
SMILES:   O=C1NCN(CN1)C1CCCCC1
InChI:   InChI=1/C9H17N3O/c13-9-10-6-12(7-11-9)8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-48.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.255 g/mol  logS: -0.5332  SlogP: 0.8489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872835  Sterimol/B1: 2.5737  Sterimol/B2: 3.26545  Sterimol/B3: 3.62058
  Sterimol/B4: 3.63851  Sterimol/L: 12.41 
 
 Surface and Volume Properties
  Accessible surface: 378.618  Positive charged surface: 301.261  Negative charged surface: 77.3573  Volume: 183.75
  Hydrophobic surface: 245.728  Hydrophilic surface: 132.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.