MMsINC Database Search


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MMsINC code: MMs02095624

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1C1=CC=CNC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.89 kcal/mol

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

Topological Properties
Globularity: 0.175522	Sterimol/B1: 2.82597	Sterimol/B2: 3.31958	Sterimol/B3: 4.45654
Sterimol/B4: 8.71983	Sterimol/L: 13.763

Surface and Volume Properties
Accessible surface: 537.117	Positive charged surface: 261.411	Negative charged surface: 275.705	Volume: 307.25
Hydrophobic surface: 448.135	Hydrophilic surface: 88.982

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.