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CHEMBLOCK-ZINC04226688

 MMsINC code: MMs00546795
Type: Neutral
Formula: C7H13N3
SMILES:   n1ccn(c1)CC(N)CC
InChI:   InChI=1/C7H13N3/c1-2-7(8)5-10-4-3-9-6-10/h3-4,6-7H,2,5,8H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.10345  SlogP: 0.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120649  Sterimol/B1: 2.3398  Sterimol/B2: 3.34425  Sterimol/B3: 3.84571
  Sterimol/B4: 3.88215  Sterimol/L: 11.5974 
 
 Surface and Volume Properties
  Accessible surface: 341.265  Positive charged surface: 272.16  Negative charged surface: 69.1049  Volume: 152
  Hydrophobic surface: 246.5  Hydrophilic surface: 94.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00546797
CHEMBLOCK-ZINC04226688


MMs00546796
CHEMBLOCK-ZINC04226688