MMsINC Database Search


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

MMsINC code: MMs00504872

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C(NCC(=O)N)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C15H17N3O2/c16-14(19)8-17-15(20)9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h5-7,18H,1-4,8H2,(H2,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6252 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.18828	SlogP: 1.26174	Reactive groups: 0

Topological Properties
Globularity: 0.0139347	Sterimol/B1: 2.90672	Sterimol/B2: 2.99636	Sterimol/B3: 3.27966
Sterimol/B4: 5.41015	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 510.977	Positive charged surface: 352.07	Negative charged surface: 153.096	Volume: 260.125
Hydrophobic surface: 321.839	Hydrophilic surface: 189.138

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.