MMsINC Database Search


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MMsINC code: MMs00805080

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)c1ccccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H12ClN3O2/c20-14-9-8-13(19-23-17-16(25-19)7-4-10-21-17)11-15(14)22-18(24)12-5-2-1-3-6-12/h1-11H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1849 kcal/mol

Physical Properties
Molecular Weight: 349.777 g/mol	logS: -7.85631	SlogP: 4.7955	Reactive groups: 0

Topological Properties
Globularity: 0.00977462	Sterimol/B1: 2.57154	Sterimol/B2: 2.7449	Sterimol/B3: 3.47638
Sterimol/B4: 7.76544	Sterimol/L: 18.0787

Surface and Volume Properties
Accessible surface: 582.641	Positive charged surface: 300.046	Negative charged surface: 282.595	Volume: 311.75
Hydrophobic surface: 488.141	Hydrophilic surface: 94.5

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.