MMsINC Database Search


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

MMsINC code: MMs02378267

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O=C1NCC(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2476 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -2.20379	SlogP: 0.32497	Reactive groups: 0

Topological Properties
Globularity: 0.0591053	Sterimol/B1: 2.83969	Sterimol/B2: 2.84818	Sterimol/B3: 3.3812
Sterimol/B4: 5.94027	Sterimol/L: 13.6151

Surface and Volume Properties
Accessible surface: 443.143	Positive charged surface: 267.451	Negative charged surface: 171.511	Volume: 225.125
Hydrophobic surface: 256.718	Hydrophilic surface: 186.425

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.