MMsINC Database Search


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MMsINC code: MMs03432505

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃

SMILES:

Clc1cc2n(Cc3cc(ccc3)C)c(nc2cc1Cl)N

InChI:

InChI=1/C15H13Cl2N3/c1-9-3-2-4-10(5-9)8-20-14-7-12(17)11(16)6-13(14)19-15(20)18/h2-7H,8H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6238 kcal/mol

Physical Properties
Molecular Weight: 306.196 g/mol	logS: -5.73161	SlogP: 4.54842	Reactive groups: 0

Topological Properties
Globularity: 0.120257	Sterimol/B1: 2.86442	Sterimol/B2: 3.14032	Sterimol/B3: 4.05459
Sterimol/B4: 8.0457	Sterimol/L: 13.2216

Surface and Volume Properties
Accessible surface: 504.777	Positive charged surface: 236.703	Negative charged surface: 268.074	Volume: 274.125
Hydrophobic surface: 408.15	Hydrophilic surface: 96.627

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.