MMsINC Database Search


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MMsINC code: MMs00124576

Type: Tautomer
Formula: C₁₅H₁₀ClN₃O₂

SMILES:

Clc1ccc(nc1)N\C=C(\C=O)/c1oc2c(n1)cccc2

InChI:

InChI=1/C15H10ClN3O2/c16-11-5-6-14(18-8-11)17-7-10(9-20)15-19-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9335 kcal/mol

Physical Properties
Molecular Weight: 299.717 g/mol	logS: -3.51319	SlogP: 3.5281	Reactive groups: 1

Topological Properties
Globularity: 8.12384e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0989	Sterimol/B3: 3.91486
Sterimol/B4: 5.70409	Sterimol/L: 17.4839

Surface and Volume Properties
Accessible surface: 523.382	Positive charged surface: 266.957	Negative charged surface: 256.424	Volume: 261.125
Hydrophobic surface: 391.637	Hydrophilic surface: 131.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00124575
ASINEX-ZINC00363395