MMsINC Database Search


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MMsINC code: MMs00589197

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)CCC)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C16H14ClN3O2/c1-2-4-14(21)19-10-6-7-12(17)11(9-10)16-20-15-13(22-16)5-3-8-18-15/h3,5-9H,2,4H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4791 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -6.81276	SlogP: 4.2818	Reactive groups: 0

Topological Properties
Globularity: 0.0136414	Sterimol/B1: 2.86829	Sterimol/B2: 2.89618	Sterimol/B3: 3.13344
Sterimol/B4: 8.49876	Sterimol/L: 16.652

Surface and Volume Properties
Accessible surface: 558.313	Positive charged surface: 343.569	Negative charged surface: 214.744	Volume: 282
Hydrophobic surface: 437.098	Hydrophilic surface: 121.215

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.