MMsINC Database Search


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MMsINC code: MMs02284859

Type: Neutral
Formula: C₁₂H₁₇N₂O₃P

SMILES:

P(OC)(OC)(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H17N2O3P/c1-16-18(15,17-2)12(13)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,7,13H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2884 kcal/mol

Physical Properties
Molecular Weight: 268.253 g/mol	logS: -1.30274	SlogP: 1.41087	Reactive groups: 0

Topological Properties
Globularity: 0.163751	Sterimol/B1: 2.19712	Sterimol/B2: 3.52481	Sterimol/B3: 3.8753
Sterimol/B4: 7.47494	Sterimol/L: 13.1088

Surface and Volume Properties
Accessible surface: 468.285	Positive charged surface: 332.406	Negative charged surface: 131.576	Volume: 248.375
Hydrophobic surface: 349.615	Hydrophilic surface: 118.67

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

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Ions/Tautomers related molecules: no related molecules available.