MMsINC Database Search


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

MMsINC code: MMs03202289

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O=C1NC=C(C=C1NC(=O)C)c1ccncc1

InChI:

InChI=1/C12H11N3O2/c1-8(16)15-11-6-10(7-14-12(11)17)9-2-4-13-5-3-9/h2-7H,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5307 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -1.45517	SlogP: 0.5723	Reactive groups: 0

Topological Properties
Globularity: 0.0869032	Sterimol/B1: 2.54418	Sterimol/B2: 3.13293	Sterimol/B3: 3.77518
Sterimol/B4: 5.79888	Sterimol/L: 13.6502

Surface and Volume Properties
Accessible surface: 442.43	Positive charged surface: 290.55	Negative charged surface: 151.88	Volume: 213.375
Hydrophobic surface: 306.71	Hydrophilic surface: 135.72

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: no related molecules available.