MMsINC Database Search


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MMsINC code: MMs01005937

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₄O

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1Cl

InChI:

InChI=1/C21H16Cl2N4O/c22-16-9-8-14(13-17(16)23)25-20(28)11-10-19-26-18-7-4-12-24-21(18)27(19)15-5-2-1-3-6-15/h1-9,12-13H,10-11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.001 kcal/mol

Physical Properties
Molecular Weight: 411.292 g/mol	logS: -6.71515	SlogP: 5.29857	Reactive groups: 0

Topological Properties
Globularity: 0.0545678	Sterimol/B1: 2.52904	Sterimol/B2: 2.97647	Sterimol/B3: 3.90184
Sterimol/B4: 9.45983	Sterimol/L: 19.1238

Surface and Volume Properties
Accessible surface: 664.062	Positive charged surface: 336.806	Negative charged surface: 327.256	Volume: 363.75
Hydrophobic surface: 591.547	Hydrophilic surface: 72.515

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.