MMsINC Database Search


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MMsINC code: MMs03451080

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1ccc(cc1)CNc1cc(-n2ccnc2)ccc1

InChI:

InChI=1/C16H14ClN3/c17-14-6-4-13(5-7-14)11-19-15-2-1-3-16(10-15)20-9-8-18-12-20/h1-10,12,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.588 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -4.00562	SlogP: 4.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0484551	Sterimol/B1: 2.54705	Sterimol/B2: 3.61428	Sterimol/B3: 3.62367
Sterimol/B4: 6.82978	Sterimol/L: 17.6757

Surface and Volume Properties
Accessible surface: 534.264	Positive charged surface: 285.516	Negative charged surface: 248.748	Volume: 273.75
Hydrophobic surface: 475.624	Hydrophilic surface: 58.64

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