MMsINC Database Search


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MMsINC code: MMs02284868

Type: Neutral
Formula: C₁₁H₁₅N₂O₂P

SMILES:

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

InChI:

InChI=1/C11H15N2O2P/c1-16(14,15)11(12)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6,12H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1489 kcal/mol

Physical Properties
Molecular Weight: 238.227 g/mol	logS: -0.703	SlogP: 0.82517	Reactive groups: 0

Topological Properties
Globularity: 0.0661988	Sterimol/B1: 2.64223	Sterimol/B2: 3.40377	Sterimol/B3: 3.56634
Sterimol/B4: 5.09935	Sterimol/L: 13.5216

Surface and Volume Properties
Accessible surface: 441.333	Positive charged surface: 267.521	Negative charged surface: 169.776	Volume: 223.375
Hydrophobic surface: 261.985	Hydrophilic surface: 179.348

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.