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PUBCHEM-ZINC04533530

 MMsINC code: MMs03130727
Type: Ionized
Formula: C6H11N4O+
SMILES:   O=C(N)C([NH3+])Cc1nc[nH]c1
InChI:   InChI=1/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.13793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.181 g/mol  logS: -0.12258  SlogP: -1.95203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652082  Sterimol/B1: 2.56028  Sterimol/B2: 2.91265  Sterimol/B3: 2.98337
  Sterimol/B4: 4.98399  Sterimol/L: 11.1549 
 
 Surface and Volume Properties
  Accessible surface: 342.699  Positive charged surface: 274.499  Negative charged surface: 68.2005  Volume: 147.75
  Hydrophobic surface: 133.517  Hydrophilic surface: 209.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03130726
PUBCHEM-ZINC04533530