MMsINC Database Search


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MMsINC code: MMs02111749

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1C=1C=CC(=O)NC=1)cccc2

InChI:

InChI=1/C19H14ClN3O/c20-15-8-5-13(6-9-15)12-23-17-4-2-1-3-16(17)22-19(23)14-7-10-18(24)21-11-14/h1-11H,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6703 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -5.11555	SlogP: 4.0313	Reactive groups: 0

Topological Properties
Globularity: 0.175321	Sterimol/B1: 2.78455	Sterimol/B2: 3.03916	Sterimol/B3: 4.45598
Sterimol/B4: 9.9427	Sterimol/L: 14.1634

Surface and Volume Properties
Accessible surface: 548.791	Positive charged surface: 260.869	Negative charged surface: 287.922	Volume: 308
Hydrophobic surface: 438.351	Hydrophilic surface: 110.44

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.