MMsINC Database Search


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MMsINC code: MMs00138380

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cccnc1NC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H11ClN2O3/c15-10-2-1-5-16-13(10)17-14(18)9-3-4-11-12(8-9)20-7-6-19-11/h1-5,8H,6-7H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3571 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.39188	SlogP: 2.7585	Reactive groups: 0

Topological Properties
Globularity: 0.00846235	Sterimol/B1: 2.89106	Sterimol/B2: 2.93285	Sterimol/B3: 3.44285
Sterimol/B4: 5.50254	Sterimol/L: 16.2514

Surface and Volume Properties
Accessible surface: 494.863	Positive charged surface: 300.637	Negative charged surface: 194.226	Volume: 250.25
Hydrophobic surface: 425.128	Hydrophilic surface: 69.735

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.