MMsINC Database Search


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MMsINC code: MMs02737623

Type: Neutral
Formula: C₂₅H₁₇N₃O₃

SMILES:

o1c(ccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1)-c1ccc([N+](=O)[O-
])cc1

InChI:

InChI=1/C25H17N3O3/c29-28(30)20-13-11-17(12-14-20)21-15-16-22(31-21)25-26-23(18-7-3-1-4-8-18)24(27-25)19-9-5-2-6-10-19/h1-16H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.13 kcal/mol

Physical Properties
Molecular Weight: 407.429 g/mol	logS: -10.218	SlogP: 6.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0158442	Sterimol/B1: 2.44232	Sterimol/B2: 2.90167	Sterimol/B3: 3.20292
Sterimol/B4: 9.48546	Sterimol/L: 20.2464

Surface and Volume Properties
Accessible surface: 694.104	Positive charged surface: 346.694	Negative charged surface: 347.41	Volume: 383.75
Hydrophobic surface: 580.467	Hydrophilic surface: 113.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.