MMsINC Database Search


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MMsINC code: MMs00075420

Type: Neutral
Formula: C₁₈H₁₃ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c(N)c(C#N)c(c1)-c1ccccc1

InChI:

InChI=1/C18H12ClN3/c19-14-8-6-13(7-9-14)17-10-15(12-4-2-1-3-5-12)16(11-20)18(21)22-17/h1-10H,(H2,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9489 kcal/mol

Physical Properties
Molecular Weight: 306.776 g/mol	logS: -6.04127	SlogP: 3.94198	Reactive groups: 0

Topological Properties
Globularity: 0.0937991	Sterimol/B1: 2.53026	Sterimol/B2: 3.59573	Sterimol/B3: 3.80849
Sterimol/B4: 7.50577	Sterimol/L: 15.9651

Surface and Volume Properties
Accessible surface: 556.202	Positive charged surface: 283.209	Negative charged surface: 269.651	Volume: 294.125
Hydrophobic surface: 414.022	Hydrophilic surface: 142.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00075421
ASINEX-ZINC00103143