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PUBCHEM-ZINC02031465

 MMsINC code: MMs02858955
Type: Neutral
Formula: C6H11N3
SMILES:   [nH]1cncc1CCNC
InChI:   InChI=1/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.05601  SlogP: 0.17157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10221  Sterimol/B1: 2.27415  Sterimol/B2: 2.7478  Sterimol/B3: 3.66035
  Sterimol/B4: 3.99569  Sterimol/L: 11.5772 
 
 Surface and Volume Properties
  Accessible surface: 330.091  Positive charged surface: 299.525  Negative charged surface: 30.5661  Volume: 133.375
  Hydrophobic surface: 257.401  Hydrophilic surface: 72.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02858956
PUBCHEM-ZINC02031465