MMsINC Database Search


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MMsINC code: MMs02815452

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1cc2[nH]c(nc2cc1)NC(=O)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5339 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -4.74865	SlogP: 3.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0013688	Sterimol/B1: 2.14742	Sterimol/B2: 2.18571	Sterimol/B3: 2.56051
Sterimol/B4: 5.64192	Sterimol/L: 16.7331

Surface and Volume Properties
Accessible surface: 494.503	Positive charged surface: 239.804	Negative charged surface: 254.7	Volume: 245.5
Hydrophobic surface: 362.916	Hydrophilic surface: 131.587

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.