MMsINC Database Search


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

MMsINC code: MMs03294075

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

O(C)c1cc2N=C3N(N=C(NCCO)C=C3)C(=O)c2cc1

InChI:

InChI=1/C14H14N4O3/c1-21-9-2-3-10-11(8-9)16-13-5-4-12(15-6-7-19)17-18(13)14(10)20/h2-5,8,19H,6-7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.902 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -2.96722	SlogP: 0.6462	Reactive groups: 0

Topological Properties
Globularity: 0.00992456	Sterimol/B1: 2.57663	Sterimol/B2: 2.76715	Sterimol/B3: 3.58668
Sterimol/B4: 5.39834	Sterimol/L: 18.0974

Surface and Volume Properties
Accessible surface: 513.284	Positive charged surface: 358.792	Negative charged surface: 154.492	Volume: 260
Hydrophobic surface: 361.504	Hydrophilic surface: 151.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.