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PUBCHEM-ZINC05974170

 MMsINC code: MMs03469824
Type: Ionized
Formula: C21H20N6O+2
SMILES:   O(c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(=[NH2+])N)c1ccc(cc1)C(=[NH2
+])N
InChI:   InChI=1/C21H18N6O/c22-19(23)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)21-26-17-10-5-14(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.432 g/mol  logS: -7.12993  SlogP: -0.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330403  Sterimol/B1: 2.72044  Sterimol/B2: 3.35477  Sterimol/B3: 3.92356
  Sterimol/B4: 7.01691  Sterimol/L: 20.9364 
 
 Surface and Volume Properties
  Accessible surface: 675.437  Positive charged surface: 450.732  Negative charged surface: 224.704  Volume: 359
  Hydrophobic surface: 391.791  Hydrophilic surface: 283.646
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03469823
PUBCHEM-ZINC05974170