MMsINC Database Search


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MMsINC code: MMs02822818

Type: Neutral
Formula: C₁₁H₁₄ClN₅

SMILES:

Clc1ccc(nc1)N\C(=N/C(C)(C)C)\NC#N

InChI:

InChI=1/C11H14ClN5/c1-11(2,3)17-10(15-7-13)16-9-5-4-8(12)6-14-9/h4-6H,1-3H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1971 kcal/mol

Physical Properties
Molecular Weight: 251.721 g/mol	logS: -2.72533	SlogP: 2.37208	Reactive groups: 0

Topological Properties
Globularity: 0.0888028	Sterimol/B1: 2.32365	Sterimol/B2: 3.20172	Sterimol/B3: 4.85716
Sterimol/B4: 7.15494	Sterimol/L: 14.129

Surface and Volume Properties
Accessible surface: 468.791	Positive charged surface: 254.794	Negative charged surface: 213.997	Volume: 232.75
Hydrophobic surface: 298.922	Hydrophilic surface: 169.869

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.