MMsINC Database Search


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MMsINC code: MMs00694891

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₄O₂

SMILES:

Clc1ccc(NC(=O)NCCNC(=O)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H16Cl2N4O2/c17-11-1-5-13(6-2-11)21-15(23)19-9-10-20-16(24)22-14-7-3-12(18)4-8-14/h1-8H,9-10H2,(H2,19,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2677 kcal/mol

Physical Properties
Molecular Weight: 367.236 g/mol	logS: -4.73442	SlogP: 3.9366	Reactive groups: 0

Topological Properties
Globularity: 0.0165277	Sterimol/B1: 2.20508	Sterimol/B2: 2.84235	Sterimol/B3: 3.49097
Sterimol/B4: 4.19685	Sterimol/L: 23.3068

Surface and Volume Properties
Accessible surface: 637.65	Positive charged surface: 327.691	Negative charged surface: 309.96	Volume: 315.75
Hydrophobic surface: 502.028	Hydrophilic surface: 135.622

Pharmacophoric Properties
Hydrogen bond donors: 4	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.