MMsINC Database Search


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

MMsINC code: MMs02828580

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C1NC(=O)N=C2N(c3c(N=C12)ccc(C)c3C)C

InChI:

InChI=1/C13H12N4O2/c1-6-4-5-8-10(7(6)2)17(3)11-9(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6089 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -3.5793	SlogP: 1.47404	Reactive groups: 0

Topological Properties
Globularity: 0.0172781	Sterimol/B1: 2.42372	Sterimol/B2: 2.57278	Sterimol/B3: 4.54079
Sterimol/B4: 4.6801	Sterimol/L: 13.156

Surface and Volume Properties
Accessible surface: 430.135	Positive charged surface: 261.886	Negative charged surface: 168.249	Volume: 229.875
Hydrophobic surface: 264.608	Hydrophilic surface: 165.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.