MMsINC Database Search


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

MMsINC code: MMs01867218

Type: Neutral
Formula: C₁₂H₁₃N₂O₃P

SMILES:

P(O)(O)(=O)C(Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C12H13N2O3P/c15-18(16,17)12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9,12H,(H,13,14)(H2,15,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2692 kcal/mol

Physical Properties
Molecular Weight: 264.221 g/mol	logS: -1.21357	SlogP: 1.3953	Reactive groups: 0

Topological Properties
Globularity: 0.182467	Sterimol/B1: 2.1225	Sterimol/B2: 3.5095	Sterimol/B3: 4.16784
Sterimol/B4: 6.1879	Sterimol/L: 13.6225

Surface and Volume Properties
Accessible surface: 462.003	Positive charged surface: 266.117	Negative charged surface: 195.885	Volume: 236.5
Hydrophobic surface: 315.769	Hydrophilic surface: 146.234

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.