MMsINC Database Search


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

MMsINC code: MMs01951415

Type: Neutral
Formula: C₁₅H₁₆NO₃P

SMILES:

P(O)(=O)(C(O)c1cccnc1)C1Cc2c(C1)cccc2

InChI:

InChI=1/C15H16NO3P/c17-15(13-6-3-7-16-10-13)20(18,19)14-8-11-4-1-2-5-12(11)9-14/h1-7,10,14-15,17H,8-9H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9319 kcal/mol

Physical Properties
Molecular Weight: 289.271 g/mol	logS: -1.21283	SlogP: 1.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0630421	Sterimol/B1: 2.83464	Sterimol/B2: 3.83461	Sterimol/B3: 4.06076
Sterimol/B4: 4.38801	Sterimol/L: 16.3554

Surface and Volume Properties
Accessible surface: 502.539	Positive charged surface: 304.87	Negative charged surface: 197.668	Volume: 268.375
Hydrophobic surface: 400.547	Hydrophilic surface: 101.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01951416
IBS-ZINC05477999