MMsINC Database Search


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

MMsINC code: MMs03418057

Type: Neutral
Formula: C₇H₉N₂O₃P

SMILES:

P1(Oc2c(nccc2)CN1)(OC)=O

InChI:

InChI=1/C7H9N2O3P/c1-11-13(10)9-5-6-7(12-13)3-2-4-8-6/h2-4H,5H2,1H3,(H,9,10)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.8783 kcal/mol

Physical Properties
Molecular Weight: 200.134 g/mol	logS: -0.02793	SlogP: 0.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0362725	Sterimol/B1: 2.50108	Sterimol/B2: 3.45841	Sterimol/B3: 3.50158
Sterimol/B4: 4.64964	Sterimol/L: 12.2923

Surface and Volume Properties
Accessible surface: 368.238	Positive charged surface: 258.701	Negative charged surface: 109.538	Volume: 166.625
Hydrophobic surface: 267.196	Hydrophilic surface: 101.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.