MMsINC Database Search


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MMsINC code: MMs01541632

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2nc3n(c2)C=CC=C3)c(OC)cc1

InChI:

InChI=1/C17H14ClN3O4/c1-24-14-6-5-11(18)8-12(14)20-16(22)10-25-17(23)13-9-21-7-3-2-4-15(21)19-13/h2-9H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.39 kcal/mol

Physical Properties
Molecular Weight: 359.769 g/mol	logS: -3.93147	SlogP: 2.8381	Reactive groups: 0

Topological Properties
Globularity: 0.0121356	Sterimol/B1: 2.37907	Sterimol/B2: 2.61138	Sterimol/B3: 3.69092
Sterimol/B4: 7.97691	Sterimol/L: 19.0605

Surface and Volume Properties
Accessible surface: 611.696	Positive charged surface: 343.795	Negative charged surface: 267.9	Volume: 312
Hydrophobic surface: 485.758	Hydrophilic surface: 125.938

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.