MMsINC Database Search


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MMsINC code: MMs03903700

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O(CCNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1

InChI:

InChI=1/C15H13N3O3/c16-11-12-10-13(18(19)20)6-7-15(12)17-8-9-21-14-4-2-1-3-5-14/h1-7,10,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1054 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -4.16722	SlogP: 2.95738	Reactive groups: 0

Topological Properties
Globularity: 0.0427639	Sterimol/B1: 3.282	Sterimol/B2: 3.56165	Sterimol/B3: 4.25056
Sterimol/B4: 4.52164	Sterimol/L: 17.322

Surface and Volume Properties
Accessible surface: 532.577	Positive charged surface: 265.943	Negative charged surface: 266.634	Volume: 264.25
Hydrophobic surface: 363.052	Hydrophilic surface: 169.525

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

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Ions/Tautomers related molecules: no related molecules available.