MMsINC Database Search


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

MMsINC code: MMs00365723

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

OC(=O)C1NC(c2nc[nH]c2C1)c1ccccc1

InChI:

InChI=1/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8606 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -1.98305	SlogP: 1.19347	Reactive groups: 0

Topological Properties
Globularity: 0.213377	Sterimol/B1: 3.54786	Sterimol/B2: 3.88797	Sterimol/B3: 3.8919
Sterimol/B4: 5.37162	Sterimol/L: 12.3141

Surface and Volume Properties
Accessible surface: 443.741	Positive charged surface: 307.994	Negative charged surface: 135.747	Volume: 223.75
Hydrophobic surface: 301.997	Hydrophilic surface: 141.744

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.