MMsINC Database Search


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MMsINC code: MMs00766911

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₃

SMILES:

Clc1ccccc1OCC(O\N=C(/N)\c1cccnc1)=O

InChI:

InChI=1/C14H12ClN3O3/c15-11-5-1-2-6-12(11)20-9-13(19)21-18-14(16)10-4-3-7-17-8-10/h1-8H,9H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.311 kcal/mol

Physical Properties
Molecular Weight: 305.721 g/mol	logS: -3.4812	SlogP: 1.9775	Reactive groups: 0

Topological Properties
Globularity: 0.00211362	Sterimol/B1: 2.37331	Sterimol/B2: 2.37678	Sterimol/B3: 2.70966
Sterimol/B4: 6.40787	Sterimol/L: 18.2734

Surface and Volume Properties
Accessible surface: 545.266	Positive charged surface: 314.518	Negative charged surface: 230.748	Volume: 270.75
Hydrophobic surface: 417.181	Hydrophilic surface: 128.085

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.