MMsINC Database Search


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MMsINC code: MMs02692980

Type: Neutral
Formula: C₁₄H₁₅ClN₂

SMILES:

Cl\C(=C\Cc1c(nc2c(cccc2)c1N)C)\C

InChI:

InChI=1/C14H15ClN2/c1-9(15)7-8-11-10(2)17-13-6-4-3-5-12(13)14(11)16/h3-7H,8H2,1-2H3,(H2,16,17)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2925 kcal/mol

Physical Properties
Molecular Weight: 246.741 g/mol	logS: -3.38673	SlogP: 3.91939	Reactive groups: 0

Topological Properties
Globularity: 0.068847	Sterimol/B1: 2.23466	Sterimol/B2: 2.51227	Sterimol/B3: 4.86312
Sterimol/B4: 7.20854	Sterimol/L: 13.5079

Surface and Volume Properties
Accessible surface: 454.839	Positive charged surface: 241.277	Negative charged surface: 208.414	Volume: 240.125
Hydrophobic surface: 401.669	Hydrophilic surface: 53.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.