MMsINC Database Search


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MMsINC code: MMs01951416

Type: Ionized
Formula: C₁₅H₁₅NO₃P-

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)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3701 kcal/mol

Physical Properties
Molecular Weight: 288.263 g/mol	logS: -1.28435	SlogP: 0.90354	Reactive groups: 0

Topological Properties
Globularity: 0.0578643	Sterimol/B1: 3.01544	Sterimol/B2: 3.70763	Sterimol/B3: 3.74484
Sterimol/B4: 5.05394	Sterimol/L: 15.9009

Surface and Volume Properties
Accessible surface: 494.632	Positive charged surface: 292.674	Negative charged surface: 201.959	Volume: 264.5
Hydrophobic surface: 397.137	Hydrophilic surface: 97.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01951415
IBS-ZINC05477999