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ACROSORGANICS-ZINC00157529

 MMsINC code: MMs00005697
Type: Neutral
Formula: C6H15N3
SMILES:   N1CCN(CC1)CCN
InChI:   InChI=1/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.207 g/mol  logS: 0.90443  SlogP: -1.1497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965228  Sterimol/B1: 2.57077  Sterimol/B2: 2.79491  Sterimol/B3: 3.35026
  Sterimol/B4: 4.76553  Sterimol/L: 10.7292 
 
 Surface and Volume Properties
  Accessible surface: 328.838  Positive charged surface: 305.305  Negative charged surface: 23.5323  Volume: 143
  Hydrophobic surface: 228.564  Hydrophilic surface: 100.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00005698
ACROSORGANICS-ZINC00157529


MMs00005699
ACROSORGANICS-ZINC00157529