MMsINC Database Search


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MMsINC code: MMs01964420

Type: Tautomer
Formula: C₁₆H₁₄N₆

SMILES:

n1ccn(c1C)-c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C16H14N6/c1-12-17-7-8-21(12)15-14-9-20-22(16(14)19-11-18-15)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9162 kcal/mol

Physical Properties
Molecular Weight: 290.33 g/mol	logS: -3.62251	SlogP: 2.63512	Reactive groups: 0

Topological Properties
Globularity: 0.125623	Sterimol/B1: 2.12397	Sterimol/B2: 2.8003	Sterimol/B3: 5.08498
Sterimol/B4: 6.14922	Sterimol/L: 14.2924

Surface and Volume Properties
Accessible surface: 521.303	Positive charged surface: 357.488	Negative charged surface: 159.549	Volume: 279.875
Hydrophobic surface: 423.19	Hydrophilic surface: 98.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01964419
IBS-ZINC06665484