MMsINC Database Search


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MMsINC code: MMs03453267

Type: Neutral
Formula: C₁₂H₁₁N₂O₃P

SMILES:

P1(Oc2c(nccc2)CN1)(Oc1ccccc1)=O

InChI:

InChI=1/C12H11N2O3P/c15-18(16-10-5-2-1-3-6-10)14-9-11-12(17-18)7-4-8-13-11/h1-8H,9H2,(H,14,15)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8113 kcal/mol

Physical Properties
Molecular Weight: 262.205 g/mol	logS: -1.73001	SlogP: 1.9469	Reactive groups: 0

Topological Properties
Globularity: 0.047428	Sterimol/B1: 2.67433	Sterimol/B2: 3.54034	Sterimol/B3: 3.91844
Sterimol/B4: 4.02571	Sterimol/L: 14.6706

Surface and Volume Properties
Accessible surface: 451.336	Positive charged surface: 268.819	Negative charged surface: 182.518	Volume: 226.875
Hydrophobic surface: 364.74	Hydrophilic surface: 86.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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.