MMsINC Database Search


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MMsINC code: MMs00770850

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccccc1C1NN(C2C1C(=O)NC2=O)Cc1ccccc1

InChI:

InChI=1/C18H16ClN3O2/c19-13-9-5-4-8-12(13)15-14-16(18(24)20-17(14)23)22(21-15)10-11-6-2-1-3-7-11/h1-9,14-16,21H,10H2,(H,20,23,24)/t14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5926 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -3.83291	SlogP: 2.4046	Reactive groups: 0

Topological Properties
Globularity: 0.148145	Sterimol/B1: 2.65822	Sterimol/B2: 3.94167	Sterimol/B3: 4.70492
Sterimol/B4: 6.83262	Sterimol/L: 14.1467

Surface and Volume Properties
Accessible surface: 534.558	Positive charged surface: 280.838	Negative charged surface: 253.72	Volume: 303.375
Hydrophobic surface: 429.341	Hydrophilic surface: 105.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.