MMsINC Database Search


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MMsINC code: MMs03846947

Type: Neutral
Formula: C₇H₁₁N₂O₂P

SMILES:

[PH](O)(=O)C(NC)c1cccnc1

InChI:

InChI=1/C7H11N2O2P/c1-8-7(12(10)11)6-3-2-4-9-5-6/h2-5,7-8,12H,1H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1121 kcal/mol

Physical Properties
Molecular Weight: 186.151 g/mol	logS: 0.2196	SlogP: -0.2081	Reactive groups: 0

Topological Properties
Globularity: 0.199706	Sterimol/B1: 2.30968	Sterimol/B2: 3.04137	Sterimol/B3: 4.15057
Sterimol/B4: 5.72878	Sterimol/L: 10.63

Surface and Volume Properties
Accessible surface: 370.427	Positive charged surface: 248.837	Negative charged surface: 121.59	Volume: 167.25
Hydrophobic surface: 256.158	Hydrophilic surface: 114.269

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

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Ions/Tautomers related molecules: no related molecules available.