MMsINC Database Search


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MMsINC code: MMs02191270

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(\C=N\c2cc(cc(C)c2O)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C15H13ClN2O4/c1-8-3-9(2)14(19)12(4-8)17-7-10-5-11(16)6-13(15(10)20)18(21)22/h3-7,19-20H,1-2H3/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0104 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.74463	SlogP: 4.02684	Reactive groups: 0

Topological Properties
Globularity: 0.0589144	Sterimol/B1: 2.20731	Sterimol/B2: 2.37014	Sterimol/B3: 4.56496
Sterimol/B4: 6.96739	Sterimol/L: 14.7042

Surface and Volume Properties
Accessible surface: 541.484	Positive charged surface: 271.276	Negative charged surface: 270.207	Volume: 278
Hydrophobic surface: 388.677	Hydrophilic surface: 152.807

Pharmacophoric Properties
Hydrogen bond donors: 2	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.