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NCID-ZINC01668216

 MMsINC code: MMs02304332
Type: Tautomer
Formula: C7H15N3
SMILES:   N1CCN=C1NCCCC
InChI:   InChI=1/C7H15N3/c1-2-3-4-8-7-9-5-6-10-7/h2-6H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.218 g/mol  logS: -0.89214  SlogP: 0.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037234  Sterimol/B1: 2.38064  Sterimol/B2: 2.38453  Sterimol/B3: 3.21188
  Sterimol/B4: 3.30961  Sterimol/L: 12.8826 
 
 Surface and Volume Properties
  Accessible surface: 372.407  Positive charged surface: 325.052  Negative charged surface: 47.3549  Volume: 158.375
  Hydrophobic surface: 261.53  Hydrophilic surface: 110.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02304331
NCID-ZINC01668216