MMsINC Database Search


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MMsINC code: MMs02612389

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₄O₂

SMILES:

Clc1nc(Cl)cc(c1)C(=O)N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C19H16Cl2N4O2/c20-16-10-14(11-17(21)23-16)19(27)25-7-5-24(6-8-25)18(26)13-2-1-12-3-4-22-15(12)9-13/h1-4,9-11,22H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.368 kcal/mol

Physical Properties
Molecular Weight: 403.269 g/mol	logS: -4.5312	SlogP: 3.4679	Reactive groups: 0

Topological Properties
Globularity: 0.0915805	Sterimol/B1: 3.26879	Sterimol/B2: 4.80391	Sterimol/B3: 4.8456
Sterimol/B4: 6.49867	Sterimol/L: 16.0347

Surface and Volume Properties
Accessible surface: 627.062	Positive charged surface: 292.263	Negative charged surface: 329.104	Volume: 344.5
Hydrophobic surface: 479.021	Hydrophilic surface: 148.041

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.