MMsINC Database Search


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MMsINC code: MMs02480519

Type: Tautomer
Formula: C₁₆H₁₇N₅

SMILES:

Nc1cc(ccc1\C=C/c1ccc(cc1)C(N)=N)C(N)=N

InChI:

InChI=1/C16H17N5/c17-14-9-13(16(20)21)8-7-11(14)4-1-10-2-5-12(6-3-10)15(18)19/h1-9H,17H2,(H3,18,19)(H3,20,21)/b4-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5063 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.57225	SlogP: 2.00734	Reactive groups: 0

Topological Properties
Globularity: 0.12618	Sterimol/B1: 2.78377	Sterimol/B2: 3.69654	Sterimol/B3: 4.20325
Sterimol/B4: 6.93808	Sterimol/L: 12.9609

Surface and Volume Properties
Accessible surface: 511.567	Positive charged surface: 332.539	Negative charged surface: 179.028	Volume: 274.375
Hydrophobic surface: 230.136	Hydrophilic surface: 281.431

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02480518
NCID-ZINC05614774