MMsINC Database Search


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MMsINC code: MMs00383666

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1ccc(nc1)NCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C14H10ClN3O2/c15-9-5-6-12(16-7-9)17-8-18-13(19)10-3-1-2-4-11(10)14(18)20/h1-7H,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8926 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -3.01844	SlogP: 2.4006	Reactive groups: 0

Topological Properties
Globularity: 0.0874091	Sterimol/B1: 3.10762	Sterimol/B2: 3.90554	Sterimol/B3: 4.01827
Sterimol/B4: 5.08897	Sterimol/L: 14.961

Surface and Volume Properties
Accessible surface: 487.112	Positive charged surface: 256.965	Negative charged surface: 230.147	Volume: 248
Hydrophobic surface: 362.969	Hydrophilic surface: 124.143

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.