MMsINC Database Search


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MMsINC code: MMs01190789

Type: Neutral
Formula: C₁₇H₁₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1-c1oc2cccnc2n1

InChI:

InChI=1/C17H10ClN3O3/c18-12-9-10(20-16(22)14-4-2-8-23-14)5-6-11(12)17-21-15-13(24-17)3-1-7-19-15/h1-9H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9797 kcal/mol

Physical Properties
Molecular Weight: 339.738 g/mol	logS: -7.60788	SlogP: 4.3885	Reactive groups: 0

Topological Properties
Globularity: 0.00585034	Sterimol/B1: 2.53343	Sterimol/B2: 2.72611	Sterimol/B3: 3.68975
Sterimol/B4: 4.80629	Sterimol/L: 19.2694

Surface and Volume Properties
Accessible surface: 562.316	Positive charged surface: 291.842	Negative charged surface: 270.474	Volume: 289.625
Hydrophobic surface: 453.856	Hydrophilic surface: 108.46

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.