MMsINC Database Search


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MMsINC code: MMs00630479

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

Oc1c2nc(Nc3nc4c(cc3)cccc4O)ccc2ccc1

InChI:

InChI=1/C18H13N3O2/c22-13-5-1-3-11-7-9-15(20-17(11)13)19-16-10-8-12-4-2-6-14(23)18(12)21-16/h1-10,22-23H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.418 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.0809	SlogP: 3.9378	Reactive groups: 0

Topological Properties
Globularity: 0.00502891	Sterimol/B1: 2.13637	Sterimol/B2: 2.51934	Sterimol/B3: 3.22432
Sterimol/B4: 6.75319	Sterimol/L: 14.3912

Surface and Volume Properties
Accessible surface: 495.764	Positive charged surface: 291.43	Negative charged surface: 193.956	Volume: 278.125
Hydrophobic surface: 393.941	Hydrophilic surface: 101.823

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.