MMsINC Database Search


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MMsINC code: MMs00702997

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1c2c(NC(=O)C2(O)c2c3c([nH]c2)cccc3)c(cc1)C

InChI:

InChI=1/C17H13ClN2O2/c1-9-6-7-12(18)14-15(9)20-16(21)17(14,22)11-8-19-13-5-3-2-4-10(11)13/h2-8,19,22H,1H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2866 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.45939	SlogP: 3.62922	Reactive groups: 0

Topological Properties
Globularity: 0.247648	Sterimol/B1: 3.7777	Sterimol/B2: 4.2896	Sterimol/B3: 5.35275
Sterimol/B4: 6.07418	Sterimol/L: 12.6317

Surface and Volume Properties
Accessible surface: 495.997	Positive charged surface: 245.774	Negative charged surface: 247.963	Volume: 277.75
Hydrophobic surface: 367.06	Hydrophilic surface: 128.937

Pharmacophoric Properties
Hydrogen bond donors: 3	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.