MMsINC Database Search


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MMsINC code: MMs00250099

Type: Tautomer
Formula: C₁₉H₁₈N₄

SMILES:

n12c3c(nc1N=C(C=C2NCc1ccc(cc1)C)C)cccc3

InChI:

InChI=1/C19H18N4/c1-13-7-9-15(10-8-13)12-20-18-11-14(2)21-19-22-16-5-3-4-6-17(16)23(18)19/h3-11,20H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2866 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -5.54826	SlogP: 4.30532	Reactive groups: 0

Topological Properties
Globularity: 0.0559327	Sterimol/B1: 3.6164	Sterimol/B2: 3.61959	Sterimol/B3: 6.20889
Sterimol/B4: 6.57748	Sterimol/L: 14.7051

Surface and Volume Properties
Accessible surface: 572.549	Positive charged surface: 331.593	Negative charged surface: 240.956	Volume: 306.25
Hydrophobic surface: 501.717	Hydrophilic surface: 70.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00250098
ASINEX-ZINC01368967