MMsINC Database Search


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MMsINC code: MMs00781653

Type: Neutral
Formula: C₂₁H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C21H13Cl2N3O2/c1-27-14-3-6-18-19(10-14)26-21(25-18)12(11-24)8-15-4-7-20(28-15)16-5-2-13(22)9-17(16)23/h2-10H,1H3,(H,25,26)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0976 kcal/mol

Physical Properties
Molecular Weight: 410.26 g/mol	logS: -7.93635	SlogP: 6.20248	Reactive groups: 0

Topological Properties
Globularity: 0.0131811	Sterimol/B1: 3.04447	Sterimol/B2: 3.80193	Sterimol/B3: 4.5163
Sterimol/B4: 4.95698	Sterimol/L: 21.915

Surface and Volume Properties
Accessible surface: 660.967	Positive charged surface: 333.071	Negative charged surface: 327.897	Volume: 357
Hydrophobic surface: 562.644	Hydrophilic surface: 98.323

Pharmacophoric Properties
Hydrogen bond donors: 2	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.