MMsINC Database Search


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

MMsINC code: MMs01079057

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1cc2Cc3c(-c2cc1)c(N)ccc3

InChI:

InChI=1/C13H10N2O2/c14-12-3-1-2-8-6-9-7-10(15(16)17)4-5-11(9)13(8)12/h1-5,7H,6,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3176 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -4.79325	SlogP: 2.74817	Reactive groups: 0

Topological Properties
Globularity: 0.00734234	Sterimol/B1: 2.37416	Sterimol/B2: 2.38349	Sterimol/B3: 3.47935
Sterimol/B4: 5.08841	Sterimol/L: 13.3914

Surface and Volume Properties
Accessible surface: 414.312	Positive charged surface: 202.6	Negative charged surface: 199.738	Volume: 206.375
Hydrophobic surface: 286.872	Hydrophilic surface: 127.44

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