MMsINC Database Search


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MMsINC code: MMs02136518

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2c3ncccc3OC2=O)ccc1

InChI:

InChI=1/C14H10ClN3O3/c15-9-3-1-4-10(7-9)17-12(19)8-18-13-11(21-14(18)20)5-2-6-16-13/h1-7H,8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1563 kcal/mol

Physical Properties
Molecular Weight: 303.705 g/mol	logS: -3.84021	SlogP: 2.6925	Reactive groups: 0

Topological Properties
Globularity: 0.112769	Sterimol/B1: 2.39465	Sterimol/B2: 4.31932	Sterimol/B3: 5.20612
Sterimol/B4: 5.26357	Sterimol/L: 15.3577

Surface and Volume Properties
Accessible surface: 513.422	Positive charged surface: 269.962	Negative charged surface: 243.46	Volume: 257.125
Hydrophobic surface: 386.479	Hydrophilic surface: 126.943

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.