MMsINC Database Search


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MMsINC code: MMs02344513

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(C)c1ccc2c(cncc2Cc2cc([N+](=O)[O-])ccc2)c1O

InChI:

InChI=1/C17H14N2O4/c1-23-16-6-5-14-12(9-18-10-15(14)17(16)20)7-11-3-2-4-13(8-11)19(21)22/h2-6,8-10,20H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.111 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.28621	SlogP: 3.44797	Reactive groups: 0

Topological Properties
Globularity: 0.102081	Sterimol/B1: 3.3068	Sterimol/B2: 3.35091	Sterimol/B3: 3.72723
Sterimol/B4: 7.78251	Sterimol/L: 13.4809

Surface and Volume Properties
Accessible surface: 517.824	Positive charged surface: 314.128	Negative charged surface: 193.435	Volume: 278.25
Hydrophobic surface: 372.579	Hydrophilic surface: 145.245

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.