MMsINC Database Search


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MMsINC code: MMs00104608

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1oc2c(n1)cc(NC(=O)c1cccnc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2089 kcal/mol

Physical Properties
Molecular Weight: 349.777 g/mol	logS: -6.14669	SlogP: 4.7955	Reactive groups: 0

Topological Properties
Globularity: 0.00843477	Sterimol/B1: 2.59877	Sterimol/B2: 2.75555	Sterimol/B3: 3.90092
Sterimol/B4: 6.02604	Sterimol/L: 19.8706

Surface and Volume Properties
Accessible surface: 585.049	Positive charged surface: 314.291	Negative charged surface: 270.758	Volume: 311.375
Hydrophobic surface: 495.265	Hydrophilic surface: 89.784

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.