MMsINC Database Search


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MMsINC code: MMs02101623

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)c1oc2c(cccc2)c1-n1cccc1

InChI:

InChI=1/C20H14ClN3O3/c21-14-9-7-13(8-10-14)19(25)22-23-20(26)18-17(24-11-3-4-12-24)15-5-1-2-6-16(15)27-18/h1-12H,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.711 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -6.07703	SlogP: 3.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0161368	Sterimol/B1: 3.3841	Sterimol/B2: 3.44776	Sterimol/B3: 3.91558
Sterimol/B4: 7.75673	Sterimol/L: 19.4144

Surface and Volume Properties
Accessible surface: 634.948	Positive charged surface: 300.83	Negative charged surface: 329.402	Volume: 339
Hydrophobic surface: 518.365	Hydrophilic surface: 116.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.