MMsINC Database Search


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MMsINC code: MMs00195762

Type: Neutral
Formula: C₁₄H₁₅Cl₃N₆O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NNc1nc(nc(Cl)n1)N(C)C)C

InChI:

InChI=1/C14H15Cl3N6O2/c1-7(25-10-5-4-8(15)6-9(10)16)11(24)21-22-13-18-12(17)19-14(20-13)23(2)3/h4-7H,1-3H3,(H,21,24)(H,18,19,20,22)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6076 kcal/mol

Physical Properties
Molecular Weight: 405.673 g/mol	logS: -6.45701	SlogP: 2.8084	Reactive groups: 0

Topological Properties
Globularity: 0.026835	Sterimol/B1: 2.35255	Sterimol/B2: 5.12546	Sterimol/B3: 5.2408
Sterimol/B4: 6.06635	Sterimol/L: 20.0973

Surface and Volume Properties
Accessible surface: 658.157	Positive charged surface: 341.937	Negative charged surface: 316.22	Volume: 333
Hydrophobic surface: 515.134	Hydrophilic surface: 143.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.