MMsINC Database Search


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

MMsINC code: MMs02692936

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O/c1-12-6-8-13(9-7-12)17(21)20-19-11-14-10-18-16-5-3-2-4-15(14)16/h2-11,18H,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6343 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.30197	SlogP: 3.24022	Reactive groups: 0

Topological Properties
Globularity: 0.00203974	Sterimol/B1: 2.10799	Sterimol/B2: 2.5124	Sterimol/B3: 4.80042
Sterimol/B4: 4.85161	Sterimol/L: 17.7175

Surface and Volume Properties
Accessible surface: 537.864	Positive charged surface: 295.545	Negative charged surface: 236.667	Volume: 277.875
Hydrophobic surface: 417.943	Hydrophilic surface: 119.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.