MMsINC Database Search


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MMsINC code: MMs00094642

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Cl\C(=C/c1ccccc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C15H12ClN3O/c16-14(9-12-5-2-1-3-6-12)11-18-19-15(20)13-7-4-8-17-10-13/h1-11H,(H,19,20)/b14-9-,18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.975 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -3.61666	SlogP: 3.186	Reactive groups: 0

Topological Properties
Globularity: 0.00732668	Sterimol/B1: 2.5576	Sterimol/B2: 2.71077	Sterimol/B3: 3.29757
Sterimol/B4: 4.24414	Sterimol/L: 18.645

Surface and Volume Properties
Accessible surface: 530.014	Positive charged surface: 300.389	Negative charged surface: 229.625	Volume: 265.125
Hydrophobic surface: 431.217	Hydrophilic surface: 98.797

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.