MMsINC Database Search


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MMsINC code: MMs00397053

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccncc2)cc1-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C20H14ClN3O2/c1-12-2-5-18-17(10-12)24-20(26-18)15-11-14(3-4-16(15)21)23-19(25)13-6-8-22-9-7-13/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9355 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -6.62061	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.0120864	Sterimol/B1: 2.77955	Sterimol/B2: 2.82738	Sterimol/B3: 4.34567
Sterimol/B4: 7.25901	Sterimol/L: 18.467

Surface and Volume Properties
Accessible surface: 613.57	Positive charged surface: 354.549	Negative charged surface: 259.021	Volume: 328.75
Hydrophobic surface: 529.142	Hydrophilic surface: 84.428

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.