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PUBCHEM-ZINC05605752

 MMsINC code: MMs03322719
Type: Ionized
Formula: C6H12N5O+
SMILES:   O=C(NN)C([NH3+])Cc1nc[nH]c1
InChI:   InChI=1/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.196 g/mol  logS: -0.10251  SlogP: -2.44743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518006  Sterimol/B1: 2.56557  Sterimol/B2: 2.88816  Sterimol/B3: 3.00723
  Sterimol/B4: 5.26771  Sterimol/L: 12.1929 
 
 Surface and Volume Properties
  Accessible surface: 367.517  Positive charged surface: 289.275  Negative charged surface: 78.2419  Volume: 159.375
  Hydrophobic surface: 134.169  Hydrophilic surface: 233.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs03322718
PUBCHEM-ZINC05605752