MMsINC Database Search


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MMsINC code: MMs02309727

Type: Neutral
Formula: C₈H₁₀ClN₃

SMILES:

Clc1ccc(nc1)\N=C\N(C)C

InChI:

InChI=1/C8H10ClN3/c1-12(2)6-11-8-4-3-7(9)5-10-8/h3-6H,1-2H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.585 kcal/mol

Physical Properties
Molecular Weight: 183.642 g/mol	logS: -1.25944	SlogP: 1.9564	Reactive groups: 0

Topological Properties
Globularity: 0.0160337	Sterimol/B1: 2.37498	Sterimol/B2: 2.44995	Sterimol/B3: 2.51349
Sterimol/B4: 5.24228	Sterimol/L: 13.3001

Surface and Volume Properties
Accessible surface: 395.25	Positive charged surface: 281.307	Negative charged surface: 113.942	Volume: 175.125
Hydrophobic surface: 361.547	Hydrophilic surface: 33.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.