MMsINC Database Search


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

MMsINC code: MMs00483869

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O(C(=O)C(N)Cc1ncn(c1)Cc1ccccc1)C

InChI:

InChI=1/C14H17N3O2/c1-19-14(18)13(15)7-12-9-17(10-16-12)8-11-5-3-2-4-6-11/h2-6,9-10,13H,7-8,15H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1345 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -1.93849	SlogP: 1.24057	Reactive groups: 0

Topological Properties
Globularity: 0.0786775	Sterimol/B1: 2.51032	Sterimol/B2: 2.97956	Sterimol/B3: 4.20301
Sterimol/B4: 5.35309	Sterimol/L: 16.0703

Surface and Volume Properties
Accessible surface: 515.227	Positive charged surface: 367.44	Negative charged surface: 147.787	Volume: 259.75
Hydrophobic surface: 398.647	Hydrophilic surface: 116.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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.