MMsINC Database Search


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MMsINC code: MMs02190141

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂

SMILES:

Clc1cc(NCN2c3c(OC2=O)cccc3)ccc1

InChI:

InChI=1/C14H11ClN2O2/c15-10-4-3-5-11(8-10)16-9-17-12-6-1-2-7-13(12)19-14(17)18/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1318 kcal/mol

Physical Properties
Molecular Weight: 274.707 g/mol	logS: -4.08696	SlogP: 3.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0893493	Sterimol/B1: 2.8295	Sterimol/B2: 3.21176	Sterimol/B3: 3.64025
Sterimol/B4: 5.69113	Sterimol/L: 14.2856

Surface and Volume Properties
Accessible surface: 464.992	Positive charged surface: 234.283	Negative charged surface: 230.709	Volume: 243.25
Hydrophobic surface: 388.307	Hydrophilic surface: 76.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.