MMsINC Database Search


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MMsINC code: MMs00528430

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)C)ccc1

InChI:

InChI=1/C12H10ClN5/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(13)5-9/h2-7H,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9505 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -3.89484	SlogP: 3.1195	Reactive groups: 0

Topological Properties
Globularity: 0.0237204	Sterimol/B1: 2.64966	Sterimol/B2: 3.12029	Sterimol/B3: 4.47296
Sterimol/B4: 4.60132	Sterimol/L: 14.5401

Surface and Volume Properties
Accessible surface: 465.123	Positive charged surface: 290.972	Negative charged surface: 168.21	Volume: 230
Hydrophobic surface: 380.673	Hydrophilic surface: 84.45

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.