MMsINC Database Search


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MMsINC code: MMs03228992

Type: Ionized
Formula: C₁₀H₇ClN₇-

SMILES:

Clc1ccc(-n2ncc(-c3nnn[n-]3)c2N)cc1

InChI:

InChI=1/C10H7ClN7/c11-6-1-3-7(4-2-6)18-9(12)8(5-13-18)10-14-16-17-15-10/h1-5H,12H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2601 kcal/mol

Physical Properties
Molecular Weight: 260.668 g/mol	logS: -2.96585	SlogP: 0.9171	Reactive groups: 0

Topological Properties
Globularity: 0.0141512	Sterimol/B1: 2.27362	Sterimol/B2: 2.73862	Sterimol/B3: 2.89369
Sterimol/B4: 5.03445	Sterimol/L: 15.6088

Surface and Volume Properties
Accessible surface: 435.718	Positive charged surface: 160.887	Negative charged surface: 274.83	Volume: 215.625
Hydrophobic surface: 265.819	Hydrophilic surface: 169.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03228991
PUBCHEM-ZINC05263395