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PUBCHEM-ZINC06536367

 MMsINC code: MMs03787252
Type: Ionized
Formula: C18H20N6O+2
SMILES:   o1c(ccc1-c1ccc(NC(=[NH2+])N)cc1)-c1ccc(NC(=[NH2+])N)cc1
InChI:   InChI=1/C18H18N6O/c19-17(20)23-13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)24-18(21)22/h1-10H,(H4,19,20,23)(H4,21,22,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-72.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.399 g/mol  logS: -6.42523  SlogP: -0.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173211  Sterimol/B1: 2.73868  Sterimol/B2: 3.19457  Sterimol/B3: 4.32223
  Sterimol/B4: 5.62771  Sterimol/L: 20.3031 
 
 Surface and Volume Properties
  Accessible surface: 625.149  Positive charged surface: 431.165  Negative charged surface: 193.984  Volume: 327.75
  Hydrophobic surface: 323.65  Hydrophilic surface: 301.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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: 1
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Parent related molecule:


MMs03787251
PUBCHEM-ZINC06536367