MMsINC Database Search


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

MMsINC code: MMs01680227

Type: Neutral
Formula: C₁₆H₁₁N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1n[nH]cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11N5O2/c22-21(23)11-7-5-10(6-8-11)15-12(9-17-20-15)16-18-13-3-1-2-4-14(13)19-16/h1-9H,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.011 kcal/mol

Physical Properties
Molecular Weight: 305.297 g/mol	logS: -6.11169	SlogP: 3.5282	Reactive groups: 0

Topological Properties
Globularity: 0.0249197	Sterimol/B1: 2.45954	Sterimol/B2: 3.04455	Sterimol/B3: 4.04907
Sterimol/B4: 8.13653	Sterimol/L: 14.235

Surface and Volume Properties
Accessible surface: 509.81	Positive charged surface: 242.39	Negative charged surface: 267.42	Volume: 269
Hydrophobic surface: 315.023	Hydrophilic surface: 194.787

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.