MMsINC Database Search


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MMsINC code: MMs02436791

Type: Tautomer
Formula: C₁₈H₁₆N₆

SMILES:

[nH]1c2nc(nc(NC(c3ccccc3)c3ccccc3)c2nc1)N

InChI:

InChI=1/C18H16N6/c19-18-23-16-15(20-11-21-16)17(24-18)22-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H,(H4,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8435 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.43808	SlogP: 3.2321	Reactive groups: 0

Topological Properties
Globularity: 0.267535	Sterimol/B1: 2.40517	Sterimol/B2: 3.61711	Sterimol/B3: 5.61567
Sterimol/B4: 8.39189	Sterimol/L: 13.8048

Surface and Volume Properties
Accessible surface: 567.504	Positive charged surface: 368.263	Negative charged surface: 199.241	Volume: 304.5
Hydrophobic surface: 410.159	Hydrophilic surface: 157.345

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs02436790
NCID-ZINC05066834