MMsINC Database Search


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MMsINC code: MMs03252079

Type: Neutral
Formula: C₁₅H₈Cl₃N₅

SMILES:

Clc1c(C#N)c(Cl)nc(N\N=C\c2c3c([nH]c2)cccc3)c1Cl

InChI:

InChI=1/C15H8Cl3N5/c16-12-10(5-19)14(18)22-15(13(12)17)23-21-7-8-6-20-11-4-2-1-3-9(8)11/h1-4,6-7,20H,(H,22,23)/b21-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.591 kcal/mol

Physical Properties
Molecular Weight: 364.623 g/mol	logS: -5.21499	SlogP: 4.84078	Reactive groups: 0

Topological Properties
Globularity: 1.15293e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.09803	Sterimol/B3: 2.77828
Sterimol/B4: 7.4127	Sterimol/L: 15.8561

Surface and Volume Properties
Accessible surface: 556.913	Positive charged surface: 209.65	Negative charged surface: 341.42	Volume: 298.125
Hydrophobic surface: 380.332	Hydrophilic surface: 176.581

Pharmacophoric Properties
Hydrogen bond donors: 2	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.