MMsINC Database Search


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MMsINC code: MMs02753167

Type: Neutral
Formula: C₁₅H₁₂Cl₃N₅O

SMILES:

Clc1cc(Cl)ccc1Cn1ncc(NC(=O)c2nn(cc2Cl)C)c1

InChI:

InChI=1/C15H12Cl3N5O/c1-22-8-13(18)14(21-22)15(24)20-11-5-19-23(7-11)6-9-2-3-10(16)4-12(9)17/h2-5,7-8H,6H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9164 kcal/mol

Physical Properties
Molecular Weight: 384.654 g/mol	logS: -4.13866	SlogP: 4.503	Reactive groups: 0

Topological Properties
Globularity: 0.0587054	Sterimol/B1: 3.01565	Sterimol/B2: 4.26733	Sterimol/B3: 4.43011
Sterimol/B4: 6.82439	Sterimol/L: 18.461

Surface and Volume Properties
Accessible surface: 603.592	Positive charged surface: 308.266	Negative charged surface: 295.326	Volume: 317.75
Hydrophobic surface: 493.28	Hydrophilic surface: 110.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.