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PUBCHEM-ZINC01437944

 MMsINC code: MMs02805673
Type: Ionized
Formula: C8H12N4O2+2
SMILES:   Oc1ccc(O)c(C(=[NH2+])N)c1C(=[NH2+])N
InChI:   InChI=1/C8H10N4O2/c9-7(10)5-3(13)1-2-4(14)6(5)8(11)12/h1-2,13-14H,(H3,9,10)(H3,11,12)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.21 g/mol  logS: -1.51796  SlogP: -3.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119152  Sterimol/B1: 2.43877  Sterimol/B2: 2.95  Sterimol/B3: 2.96234
  Sterimol/B4: 6.80456  Sterimol/L: 9.11304 
 
 Surface and Volume Properties
  Accessible surface: 377.254  Positive charged surface: 289.397  Negative charged surface: 87.857  Volume: 178.75
  Hydrophobic surface: 99.6617  Hydrophilic surface: 277.5923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02805672
PUBCHEM-ZINC01437944