MMsINC Database Search


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

MMsINC code: MMs01292099

Type: Neutral
Formula: C₉H₁₀N₃O₂P

SMILES:

P(O)(=O)(C)c1nccn1-c1cccnc1

InChI:

InChI=1/C9H10N3O2P/c1-15(13,14)9-11-5-6-12(9)8-3-2-4-10-7-8/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.149 kcal/mol

Physical Properties
Molecular Weight: 223.172 g/mol	logS: -0.50119	SlogP: -0.2774	Reactive groups: 0

Topological Properties
Globularity: 0.0968801	Sterimol/B1: 2.90985	Sterimol/B2: 3.18565	Sterimol/B3: 3.47666
Sterimol/B4: 6.31777	Sterimol/L: 11.3299

Surface and Volume Properties
Accessible surface: 404.946	Positive charged surface: 260.888	Negative charged surface: 144.058	Volume: 195.5
Hydrophobic surface: 274.456	Hydrophilic surface: 130.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.