MMsINC Database Search


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MMsINC code: MMs00867539

Type: Neutral
Formula: C₁₄H₁₂ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCC=C)cc1

InChI:

InChI=1/C14H12ClN5/c1-2-7-16-13-12-8-19-20(14(12)18-9-17-13)11-5-3-10(15)4-6-11/h2-6,8-9H,1,7H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8838 kcal/mol

Physical Properties
Molecular Weight: 285.738 g/mol	logS: -4.39107	SlogP: 3.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0216271	Sterimol/B1: 2.4002	Sterimol/B2: 3.30169	Sterimol/B3: 3.54393
Sterimol/B4: 5.23274	Sterimol/L: 18.182

Surface and Volume Properties
Accessible surface: 517.471	Positive charged surface: 295.151	Negative charged surface: 217.457	Volume: 262.125
Hydrophobic surface: 378.786	Hydrophilic surface: 138.685

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.