MMsINC Database Search


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

MMsINC code: MMs03779605

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O=C1NC(=O)N(C=C1C)C1CC(N(C1)C#N)CO

InChI:

InChI=1/C11H14N4O3/c1-7-3-15(11(18)13-10(7)17)8-2-9(5-16)14(4-8)6-12/h3,8-9,16H,2,4-5H2,1H3,(H,13,17,18)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5412 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -0.8033	SlogP: -0.641716	Reactive groups: 0

Topological Properties
Globularity: 0.106829	Sterimol/B1: 2.98682	Sterimol/B2: 3.20473	Sterimol/B3: 4.4036
Sterimol/B4: 4.81685	Sterimol/L: 13.7748

Surface and Volume Properties
Accessible surface: 449.708	Positive charged surface: 299.48	Negative charged surface: 150.229	Volume: 225.625
Hydrophobic surface: 238.655	Hydrophilic surface: 211.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.