MMsINC Database Search


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MMsINC code: MMs03805652

Type: Neutral
Formula: C₁₀H₁₃N₂O₃P

SMILES:

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

InChI:

InChI=1/C10H13N2O3P/c11-10(16(13,14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12H,5,11H2,(H2,13,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1768 kcal/mol

Physical Properties
Molecular Weight: 240.199 g/mol	logS: -0.61238	SlogP: 0.10267	Reactive groups: 0

Topological Properties
Globularity: 0.16028	Sterimol/B1: 2.42381	Sterimol/B2: 3.17708	Sterimol/B3: 3.95576
Sterimol/B4: 5.67827	Sterimol/L: 11.6878

Surface and Volume Properties
Accessible surface: 419.331	Positive charged surface: 251.72	Negative charged surface: 164.814	Volume: 208.5
Hydrophobic surface: 214.68	Hydrophilic surface: 204.651

Pharmacophoric Properties
Hydrogen bond donors: 5	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.