MMsINC Database Search


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

MMsINC code: MMs03826286

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(CC(O)Cn1ccnc1C)c1ccc(NC)cc1

InChI:

InChI=1/C14H19N3O2/c1-11-16-7-8-17(11)9-13(18)10-19-14-5-3-12(15-2)4-6-14/h3-8,13,15,18H,9-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.975 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.31404	SlogP: 1.93952	Reactive groups: 0

Topological Properties
Globularity: 0.0707919	Sterimol/B1: 2.18815	Sterimol/B2: 2.85003	Sterimol/B3: 4.47415
Sterimol/B4: 5.64075	Sterimol/L: 17.5521

Surface and Volume Properties
Accessible surface: 523.81	Positive charged surface: 383.26	Negative charged surface: 140.549	Volume: 264.625
Hydrophobic surface: 423.165	Hydrophilic surface: 100.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.