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PUBCHEM-ZINC06125786

 MMsINC code: MMs03549789
Type: Neutral
Formula: C7H13N3
SMILES:   n1n(cc(c1)CNC)CC
InChI:   InChI=1/C7H13N3/c1-3-10-6-7(4-8-2)5-9-10/h5-6,8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: 0.21736  SlogP: 1.1552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560716  Sterimol/B1: 2.54094  Sterimol/B2: 3.25817  Sterimol/B3: 3.29716
  Sterimol/B4: 3.96072  Sterimol/L: 12.6238 
 
 Surface and Volume Properties
  Accessible surface: 363.474  Positive charged surface: 303.606  Negative charged surface: 59.8677  Volume: 154.875
  Hydrophobic surface: 283.045  Hydrophilic surface: 80.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03549790
PUBCHEM-ZINC06125786