MMsINC Database Search


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MMsINC code: MMs02819907

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)CC#N

InChI:

InChI=1/C12H10ClN5/c13-8-3-1-7(2-4-8)10-9(5-6-14)17-12(16)18-11(10)15/h1-4H,5H2,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2825 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -4.36849	SlogP: 2.02745	Reactive groups: 0

Topological Properties
Globularity: 0.110125	Sterimol/B1: 2.15988	Sterimol/B2: 3.57619	Sterimol/B3: 4.10095
Sterimol/B4: 6.65346	Sterimol/L: 14.0462

Surface and Volume Properties
Accessible surface: 453.204	Positive charged surface: 254.74	Negative charged surface: 197.621	Volume: 231.5
Hydrophobic surface: 220.899	Hydrophilic surface: 232.305

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.