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PUBCHEM-ZINC05425414

 MMsINC code: MMs03266503
Type: Ionized
Formula: C18H18N8+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)\C=C\c1[nH]c2cc(ccc2n1)C(=[NH2+
])N
InChI:   InChI=1/C18H16N8/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16/h1-8H,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)/p+2/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.398 g/mol  logS: -4.99218  SlogP: -1.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00985183  Sterimol/B1: 2.46418  Sterimol/B2: 2.96872  Sterimol/B3: 3.04303
  Sterimol/B4: 5.91543  Sterimol/L: 21.806 
 
 Surface and Volume Properties
  Accessible surface: 625.036  Positive charged surface: 426.277  Negative charged surface: 198.759  Volume: 328.625
  Hydrophobic surface: 296.684  Hydrophilic surface: 328.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs03266502
PUBCHEM-ZINC05425414