MMsINC Database Search


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

MMsINC code: MMs03756124

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O=C1NC(=O)N(C=C1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H11N3O2/c17-12-5-6-16(13(18)15-12)8-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5534 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.36486	SlogP: 1.9998	Reactive groups: 0

Topological Properties
Globularity: 0.131658	Sterimol/B1: 2.53465	Sterimol/B2: 3.61614	Sterimol/B3: 3.635
Sterimol/B4: 6.5576	Sterimol/L: 12.3089

Surface and Volume Properties
Accessible surface: 429.36	Positive charged surface: 236.373	Negative charged surface: 188.28	Volume: 219.5
Hydrophobic surface: 267.833	Hydrophilic surface: 161.527

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.