MMsINC Database Search


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

MMsINC code: MMs02238620

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C14H15N3O3/c1-8(2)12(14(19)20)17-13(18)11-7-15-9-5-3-4-6-10(9)16-11/h3-8,12H,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8292 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -1.70972	SlogP: 1.4688	Reactive groups: 0

Topological Properties
Globularity: 0.0689861	Sterimol/B1: 3.44856	Sterimol/B2: 3.56865	Sterimol/B3: 3.83968
Sterimol/B4: 5.11864	Sterimol/L: 15.063

Surface and Volume Properties
Accessible surface: 497.553	Positive charged surface: 311.821	Negative charged surface: 185.732	Volume: 253.125
Hydrophobic surface: 306.311	Hydrophilic surface: 191.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02238621
NCID-ZINC01581179