MMsINC Database Search


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MMsINC code: MMs02989568

Type: Neutral
Formula: C₁₈H₁₂ClN₃

SMILES:

Clc1cc(ccc1)-c1cc(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C18H12ClN3/c19-14-8-4-7-13(9-14)15-10-17(12-5-2-1-3-6-12)22-18(21)16(15)11-20/h1-10H,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9104 kcal/mol

Physical Properties
Molecular Weight: 305.768 g/mol	logS: -6.06566	SlogP: 4.52288	Reactive groups: 0

Topological Properties
Globularity: 0.0370639	Sterimol/B1: 2.90424	Sterimol/B2: 4.03313	Sterimol/B3: 4.07133
Sterimol/B4: 7.31202	Sterimol/L: 14.6517

Surface and Volume Properties
Accessible surface: 537.343	Positive charged surface: 244.941	Negative charged surface: 282.432	Volume: 286.875
Hydrophobic surface: 402.123	Hydrophilic surface: 135.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.