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NCID-ZINC01653376

 MMsINC code: MMs02292412
Type: Neutral
Formula: C7H19N3O
SMILES:   O(NCCCCN)CCCN
InChI:   InChI=1/C7H19N3O/c8-4-1-2-6-10-11-7-3-5-9/h10H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.04373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.249 g/mol  logS: 0.5815  SlogP: -0.4047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.024598  Sterimol/B1: 2.2299  Sterimol/B2: 2.44095  Sterimol/B3: 2.52894
  Sterimol/B4: 3.10247  Sterimol/L: 16.5443 
 
 Surface and Volume Properties
  Accessible surface: 438.521  Positive charged surface: 381.244  Negative charged surface: 57.2766  Volume: 181.5
  Hydrophobic surface: 282.528  Hydrophilic surface: 155.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02292413
NCID-ZINC01653376