MMsINC Database Search


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MMsINC code: MMs02209708

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

O1c2c(C=C(C1=N)C=1NC(=O)c3c(N=1)cccc3)cc(OC)cc2

InChI:

InChI=1/C18H13N3O3/c1-23-11-6-7-15-10(8-11)9-13(16(19)24-15)17-20-14-5-3-2-4-12(14)18(22)21-17/h2-9,19H,1H3,(H,20,21,22)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3403 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -5.63264	SlogP: 2.92187	Reactive groups: 0

Topological Properties
Globularity: 0.00519088	Sterimol/B1: 2.26318	Sterimol/B2: 2.68638	Sterimol/B3: 3.2068
Sterimol/B4: 6.83195	Sterimol/L: 17.4991

Surface and Volume Properties
Accessible surface: 551.413	Positive charged surface: 343.292	Negative charged surface: 208.122	Volume: 287.125
Hydrophobic surface: 407.966	Hydrophilic surface: 143.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.