MMsINC Database Search


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MMsINC code: MMs01794679

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccc(N2C(=O)C3N(Cc4[nH]c5c(c4C3)cccc5)C2=O)cc1

InChI:

InChI=1/C19H14ClN3O2/c20-11-5-7-12(8-6-11)23-18(24)17-9-14-13-3-1-2-4-15(13)21-16(14)10-22(17)19(23)25/h1-8,17,21H,9-10H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8207 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.88124	SlogP: 3.98117	Reactive groups: 0

Topological Properties
Globularity: 0.0381951	Sterimol/B1: 2.42468	Sterimol/B2: 2.67439	Sterimol/B3: 4.48217
Sterimol/B4: 5.98991	Sterimol/L: 18.541

Surface and Volume Properties
Accessible surface: 557.669	Positive charged surface: 282.436	Negative charged surface: 269.39	Volume: 309.875
Hydrophobic surface: 458.858	Hydrophilic surface: 98.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.