MMsINC Database Search


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MMsINC code: MMs02114807

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1cc2nc(oc2cc1)-c1cccnc1NCC=C

InChI:

InChI=1/C15H12ClN3O/c1-2-7-17-14-11(4-3-8-18-14)15-19-12-9-10(16)5-6-13(12)20-15/h2-6,8-9H,1,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0793 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.78065	SlogP: 4.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0494606	Sterimol/B1: 2.50134	Sterimol/B2: 2.89341	Sterimol/B3: 3.11926
Sterimol/B4: 9.82086	Sterimol/L: 14.4275

Surface and Volume Properties
Accessible surface: 527.366	Positive charged surface: 293.082	Negative charged surface: 234.284	Volume: 264.375
Hydrophobic surface: 414.988	Hydrophilic surface: 112.378

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

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Ions/Tautomers related molecules: no related molecules available.