MMsINC Database Search


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MMsINC code: MMs02925047

Type: Neutral
Formula: C₁₅H₁₀ClN₃O

SMILES:

Clc1cc(NC(=O)\C(=C/c2ccncc2)\C#N)ccc1

InChI:

InChI=1/C15H10ClN3O/c16-13-2-1-3-14(9-13)19-15(20)12(10-17)8-11-4-6-18-7-5-11/h1-9H,(H,19,20)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0852 kcal/mol

Physical Properties
Molecular Weight: 283.718 g/mol	logS: -3.7238	SlogP: 3.28068	Reactive groups: 0

Topological Properties
Globularity: 0.0327026	Sterimol/B1: 2.16196	Sterimol/B2: 3.76518	Sterimol/B3: 4.08882
Sterimol/B4: 5.47691	Sterimol/L: 15.8879

Surface and Volume Properties
Accessible surface: 503.28	Positive charged surface: 257.237	Negative charged surface: 246.043	Volume: 258.125
Hydrophobic surface: 396.62	Hydrophilic surface: 106.66

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

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Ions/Tautomers related molecules: no related molecules available.