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PUBCHEM-ZINC05425077

 MMsINC code: MMs03266344
Type: Neutral
Formula: C7H13N3
SMILES:   [nH]1cncc1CC(NC)C
InChI:   InChI=1/C7H13N3/c1-6(8-2)3-7-4-9-5-10-7/h4-6,8H,3H2,1-2H3,(H,9,10)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.2712  SlogP: 0.56007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182843  Sterimol/B1: 2.63165  Sterimol/B2: 2.84853  Sterimol/B3: 3.5694
  Sterimol/B4: 5.4815  Sterimol/L: 10.2162 
 
 Surface and Volume Properties
  Accessible surface: 343.249  Positive charged surface: 291.239  Negative charged surface: 52.0096  Volume: 150.875
  Hydrophobic surface: 266.326  Hydrophilic surface: 76.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03266345
PUBCHEM-ZINC05425077