MMsINC Database Search


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MMsINC code: MMs02982481

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₅

SMILES:

Clc1nc(cc(n1)-c1ccccc1)-c1cnc(Cl)nc1Nc1ccc(cc1)C

InChI:

InChI=1/C21H15Cl2N5/c1-13-7-9-15(10-8-13)25-19-16(12-24-20(22)28-19)18-11-17(26-21(23)27-18)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7815 kcal/mol

Physical Properties
Molecular Weight: 408.292 g/mol	logS: -9.05852	SlogP: 5.95942	Reactive groups: 1

Topological Properties
Globularity: 0.0596819	Sterimol/B1: 2.50479	Sterimol/B2: 4.08777	Sterimol/B3: 5.80585
Sterimol/B4: 7.8784	Sterimol/L: 18.5729

Surface and Volume Properties
Accessible surface: 661.867	Positive charged surface: 296.945	Negative charged surface: 356.207	Volume: 365.25
Hydrophobic surface: 589.382	Hydrophilic surface: 72.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.