MMsINC Database Search


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MMsINC code: MMs01046192

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1onc(n1)-c1ccncc1

InChI:

InChI=1/C16H13ClN4O2/c17-13-3-1-11(2-4-13)5-10-19-15(22)16-20-14(21-23-16)12-6-8-18-9-7-12/h1-4,6-9H,5,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6035 kcal/mol

Physical Properties
Molecular Weight: 328.759 g/mol	logS: -4.63538	SlogP: 2.75747	Reactive groups: 0

Topological Properties
Globularity: 0.028307	Sterimol/B1: 2.41993	Sterimol/B2: 3.3774	Sterimol/B3: 4.21214
Sterimol/B4: 4.81795	Sterimol/L: 20.5551

Surface and Volume Properties
Accessible surface: 582.258	Positive charged surface: 321.457	Negative charged surface: 260.801	Volume: 292.5
Hydrophobic surface: 451.776	Hydrophilic surface: 130.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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.