MMsINC Database Search


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MMsINC code: MMs02459824

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₄

SMILES:

Clc1c2c(nc3c1cccc3)C=1N(C2)C(=O)C2=C(C=1)C(O)(CC)C(OC2)=O

InChI:

InChI=1/C20H15ClN2O4/c1-2-20(26)13-7-15-17-11(16(21)10-5-3-4-6-14(10)22-17)8-23(15)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3402 kcal/mol

Physical Properties
Molecular Weight: 382.803 g/mol	logS: -5.15183	SlogP: 2.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0311006	Sterimol/B1: 2.29103	Sterimol/B2: 2.4688	Sterimol/B3: 4.00786
Sterimol/B4: 7.80374	Sterimol/L: 16.1305

Surface and Volume Properties
Accessible surface: 571.479	Positive charged surface: 304.31	Negative charged surface: 262.008	Volume: 325.375
Hydrophobic surface: 394.845	Hydrophilic surface: 176.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.