MMsINC Database Search


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MMsINC code: MMs02110248

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1cc(-n2ncc(-c3ccc(cc3)C)c2N)ccc1

InChI:

InChI=1/C16H14ClN3/c1-11-5-7-12(8-6-11)15-10-19-20(16(15)18)14-4-2-3-13(17)9-14/h2-10H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0694 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -5.20552	SlogP: 4.08332	Reactive groups: 0

Topological Properties
Globularity: 0.0459399	Sterimol/B1: 3.112	Sterimol/B2: 3.65545	Sterimol/B3: 4.16705
Sterimol/B4: 5.2308	Sterimol/L: 16.2317

Surface and Volume Properties
Accessible surface: 517.321	Positive charged surface: 260.541	Negative charged surface: 256.781	Volume: 272.375
Hydrophobic surface: 468.867	Hydrophilic surface: 48.454

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.