MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00496002

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1cc2nn(cc2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H11N3O2/c1-10-2-5-12(6-3-10)16-9-11-4-7-13(17(18)19)8-14(11)15-16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7051 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -4.64962	SlogP: 3.24212	Reactive groups: 0

Topological Properties
Globularity: 0.00337783	Sterimol/B1: 2.10303	Sterimol/B2: 2.51219	Sterimol/B3: 3.8346
Sterimol/B4: 4.46319	Sterimol/L: 16.2878

Surface and Volume Properties
Accessible surface: 472.642	Positive charged surface: 202.531	Negative charged surface: 264.548	Volume: 234.5
Hydrophobic surface: 348.933	Hydrophilic surface: 123.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.