MMsINC Database Search


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MMsINC code: MMs02094630

Type: Neutral
Formula: C₁₅H₁₄ClN₃

SMILES:

Clc1ncc(cc1)-c1nc2cc(C)c(cc2n1C)C

InChI:

InChI=1/C15H14ClN3/c1-9-6-12-13(7-10(9)2)19(3)15(18-12)11-4-5-14(16)17-8-11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3028 kcal/mol

Physical Properties
Molecular Weight: 271.751 g/mol	logS: -5.1195	SlogP: 4.26474	Reactive groups: 0

Topological Properties
Globularity: 0.0150485	Sterimol/B1: 2.52541	Sterimol/B2: 2.56726	Sterimol/B3: 2.62495
Sterimol/B4: 5.79286	Sterimol/L: 16.0099

Surface and Volume Properties
Accessible surface: 487.567	Positive charged surface: 276.403	Negative charged surface: 211.165	Volume: 258.625
Hydrophobic surface: 442.798	Hydrophilic surface: 44.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.