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PUBCHEM-ZINC05116860

 MMsINC code: MMs03204521
Type: Neutral
Formula: C6H11N5
SMILES:   [nH]1cncc1CCN=C(N)N
InChI:   InChI=1/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.189 g/mol  logS: -0.49759  SlogP: -0.77443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528394  Sterimol/B1: 2.47964  Sterimol/B2: 2.52396  Sterimol/B3: 3.29135
  Sterimol/B4: 4.36536  Sterimol/L: 12.0038 
 
 Surface and Volume Properties
  Accessible surface: 356.195  Positive charged surface: 299.206  Negative charged surface: 56.9895  Volume: 150.25
  Hydrophobic surface: 169.393  Hydrophilic surface: 186.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03204522
PUBCHEM-ZINC05116860