MMsINC Database Search


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MMsINC code: MMs00612414

Type: Neutral
Formula: C₁₅H₁₄ClN₃

SMILES:

Clc1ccccc1CNc1cc2ncn(c2cc1)C

InChI:

InChI=1/C15H14ClN3/c1-19-10-18-14-8-12(6-7-15(14)19)17-9-11-4-2-3-5-13(11)16/h2-8,10,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4266 kcal/mol

Physical Properties
Molecular Weight: 271.751 g/mol	logS: -3.99724	SlogP: 4.4644	Reactive groups: 0

Topological Properties
Globularity: 0.0487316	Sterimol/B1: 2.7034	Sterimol/B2: 3.61146	Sterimol/B3: 4.23439
Sterimol/B4: 4.68086	Sterimol/L: 16.4092

Surface and Volume Properties
Accessible surface: 501.441	Positive charged surface: 302.747	Negative charged surface: 198.693	Volume: 259.875
Hydrophobic surface: 457.695	Hydrophilic surface: 43.746

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.