MMsINC Database Search


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MMsINC code: MMs03774249

Type: Neutral
Formula: C₁₇H₁₃ClN₄

SMILES:

Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1n(ccc1)C

InChI:

InChI=1/C17H13ClN4/c1-22-8-4-7-16(22)12-9-15(21-17(20)13(12)10-19)11-5-2-3-6-14(11)18/h2-9H,1H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4641 kcal/mol

Physical Properties
Molecular Weight: 308.772 g/mol	logS: -4.37169	SlogP: 4.22058	Reactive groups: 0

Topological Properties
Globularity: 0.104548	Sterimol/B1: 2.22518	Sterimol/B2: 2.45629	Sterimol/B3: 4.93912
Sterimol/B4: 7.99433	Sterimol/L: 14.3907

Surface and Volume Properties
Accessible surface: 528.687	Positive charged surface: 288.201	Negative charged surface: 236.783	Volume: 290.125
Hydrophobic surface: 379.598	Hydrophilic surface: 149.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.