MMsINC Database Search


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MMsINC code: MMs00503207

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1c(C)c(\C=N\c2cc(O)ccc2)c(O)c([N+](=O)[O-])c1C

InChI:

InChI=1/C15H13ClN2O4/c1-8-12(7-17-10-4-3-5-11(19)6-10)15(20)14(18(21)22)9(2)13(8)16/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)=94.8873 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.43118	SlogP: 4.02684	Reactive groups: 0

Topological Properties
Globularity: 0.0430799	Sterimol/B1: 2.03035	Sterimol/B2: 2.70558	Sterimol/B3: 3.96155
Sterimol/B4: 7.81827	Sterimol/L: 15.1287

Surface and Volume Properties
Accessible surface: 528.245	Positive charged surface: 252.836	Negative charged surface: 275.408	Volume: 275.75
Hydrophobic surface: 361.586	Hydrophilic surface: 166.659

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.