MMsINC Database Search


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MMsINC code: MMs01398712

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄

SMILES:

Clc1cc(Cl)cnc1Nc1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C15H12Cl2N4/c1-10-7-14(19-15-13(17)8-11(16)9-18-15)21(20-10)12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.919 kcal/mol

Physical Properties
Molecular Weight: 319.195 g/mol	logS: -4.30546	SlogP: 4.62612	Reactive groups: 0

Topological Properties
Globularity: 0.0276248	Sterimol/B1: 2.06824	Sterimol/B2: 2.55847	Sterimol/B3: 2.92907
Sterimol/B4: 9.85574	Sterimol/L: 15.4239

Surface and Volume Properties
Accessible surface: 532.455	Positive charged surface: 244.57	Negative charged surface: 287.885	Volume: 280.5
Hydrophobic surface: 506.627	Hydrophilic surface: 25.828

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.