MMsINC Database Search


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MMsINC code: MMs02828538

Type: Neutral
Formula: C₁₃H₁₃N₂O₂P

SMILES:

P1(Oc2ccccc2)(=O)NCc2c(C1)cncc2

InChI:

InChI=1/C13H13N2O2P/c16-18(17-13-4-2-1-3-5-13)10-12-8-14-7-6-11(12)9-15-18/h1-8H,9-10H2,(H,15,16)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8034 kcal/mol

Physical Properties
Molecular Weight: 260.233 g/mol	logS: -1.38835	SlogP: 2.4195	Reactive groups: 0

Topological Properties
Globularity: 0.0702542	Sterimol/B1: 2.71749	Sterimol/B2: 3.59607	Sterimol/B3: 3.6954
Sterimol/B4: 4.76402	Sterimol/L: 14.0295

Surface and Volume Properties
Accessible surface: 456.594	Positive charged surface: 288.213	Negative charged surface: 168.381	Volume: 236.25
Hydrophobic surface: 362.849	Hydrophilic surface: 93.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.