MMsINC Database Search


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

MMsINC code: MMs02612171

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O(C)c1cnc(nc1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C16H13N3O/c1-20-14-11-18-16(13-7-9-17-10-8-13)19-15(14)12-5-3-2-4-6-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1683 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.16082	SlogP: 3.2142	Reactive groups: 0

Topological Properties
Globularity: 0.025134	Sterimol/B1: 1.969	Sterimol/B2: 2.45561	Sterimol/B3: 3.02523
Sterimol/B4: 8.8006	Sterimol/L: 14.2311

Surface and Volume Properties
Accessible surface: 495.418	Positive charged surface: 344.884	Negative charged surface: 141.364	Volume: 258
Hydrophobic surface: 454.91	Hydrophilic surface: 40.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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.