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PUBCHEM-ZINC00005197

 MMsINC code: MMs02626031
Type: Neutral
Formula: C6H11N3O
SMILES:   OCC(N)Cc1[nH]cnc1
InChI:   InChI=1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.174 g/mol  logS: 0.33413  SlogP: -0.72823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116077  Sterimol/B1: 2.41967  Sterimol/B2: 2.83369  Sterimol/B3: 3.04162
  Sterimol/B4: 4.35582  Sterimol/L: 11.3226 
 
 Surface and Volume Properties
  Accessible surface: 332.428  Positive charged surface: 283.374  Negative charged surface: 49.0532  Volume: 140.125
  Hydrophobic surface: 188.16  Hydrophilic surface: 144.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02626032
PUBCHEM-ZINC00005197