MMsINC Database Search


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MMsINC code: MMs02897519

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

O(c1cc(C#N)c([N+](=O)[O-])cc1)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C17H11N3O3/c1-11-5-6-12-3-2-4-16(17(12)19-11)23-14-7-8-15(20(21)22)13(9-14)10-18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.635 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -5.21068	SlogP: 4.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0846709	Sterimol/B1: 2.18067	Sterimol/B2: 3.95228	Sterimol/B3: 4.99735
Sterimol/B4: 7.58061	Sterimol/L: 15.5054

Surface and Volume Properties
Accessible surface: 524.02	Positive charged surface: 256.27	Negative charged surface: 262.636	Volume: 275.375
Hydrophobic surface: 370.777	Hydrophilic surface: 153.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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.