MMsINC Database Search


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

MMsINC code: MMs01014359

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

OC(=O)c1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C15H13N3O2/c1-2-13-17-12-4-3-9-16-14(12)18(13)11-7-5-10(6-8-11)15(19)20/h3-9H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.093 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.66483	SlogP: 2.68107	Reactive groups: 0

Topological Properties
Globularity: 0.108239	Sterimol/B1: 2.40618	Sterimol/B2: 2.62016	Sterimol/B3: 4.53903
Sterimol/B4: 8.49713	Sterimol/L: 14.447

Surface and Volume Properties
Accessible surface: 493.046	Positive charged surface: 315.137	Negative charged surface: 177.909	Volume: 251.25
Hydrophobic surface: 340.316	Hydrophilic surface: 152.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01014360
CHEMDIV-ZINC06751392