MMsINC Database Search


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MMsINC code: MMs02425436

Type: Tautomer
Formula: C₁₈H₁₅N₅

SMILES:

[nH]1c2ncnc(NC(c3ccccc3)c3ccccc3)c2nc1

InChI:

InChI=1/C18H15N5/c1-3-7-13(8-4-1)15(14-9-5-2-6-10-14)23-18-16-17(20-11-19-16)21-12-22-18/h1-12,15H,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2376 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.11546	SlogP: 3.6499	Reactive groups: 0

Topological Properties
Globularity: 0.2299	Sterimol/B1: 2.16023	Sterimol/B2: 4.25604	Sterimol/B3: 4.54306
Sterimol/B4: 8.87439	Sterimol/L: 13.6717

Surface and Volume Properties
Accessible surface: 548.496	Positive charged surface: 355.075	Negative charged surface: 193.421	Volume: 294.875
Hydrophobic surface: 436.128	Hydrophilic surface: 112.368

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02425435
NCID-ZINC04994127