MMsINC Database Search


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

MMsINC code: MMs01733823

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

Oc1c(\C=N\NC(=O)c2cccnc2)c(cnc1C)CO

InChI:

InChI=1/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-3-2-4-15-5-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1687 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -0.74433	SlogP: 1.01322	Reactive groups: 0

Topological Properties
Globularity: 0.00684157	Sterimol/B1: 2.0603	Sterimol/B2: 2.46845	Sterimol/B3: 2.51752
Sterimol/B4: 8.59643	Sterimol/L: 15.8238

Surface and Volume Properties
Accessible surface: 523.723	Positive charged surface: 380.822	Negative charged surface: 142.901	Volume: 264.125
Hydrophobic surface: 348.055	Hydrophilic surface: 175.668

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.