MMsINC Database Search


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MMsINC code: MMs02904582

Type: Neutral
Formula: C₂₇H₁₈N₃O₄P

SMILES:

P(Oc1c2ncccc2ccc1)(Oc1c2ncccc2ccc1)(Oc1c2ncccc2ccc1)=O

InChI:

InChI=1/C27H18N3O4P/c31-35(32-22-13-1-7-19-10-4-16-28-25(19)22,33-23-14-2-8-20-11-5-17-29-26(20)23)34-24-15-3-9-21-12-6-18-30-27(21)24/h1-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.661 kcal/mol

Physical Properties
Molecular Weight: 479.432 g/mol	logS: -6.7378	SlogP: 5.9059	Reactive groups: 0

Topological Properties
Globularity: 0.179244	Sterimol/B1: 3.58326	Sterimol/B2: 3.80962	Sterimol/B3: 6.09085
Sterimol/B4: 10.0481	Sterimol/L: 15.568

Surface and Volume Properties
Accessible surface: 706.571	Positive charged surface: 432.875	Negative charged surface: 260.05	Volume: 425.25
Hydrophobic surface: 648.495	Hydrophilic surface: 58.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.