MMsINC Database Search


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MMsINC code: MMs02644996

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O1c2c(C=C(C1=N)c1[nH]c3c(n1)cccc3)cccc2OC

InChI:

InChI=1/C17H13N3O2/c1-21-14-8-4-5-10-9-11(16(18)22-15(10)14)17-19-12-6-2-3-7-13(12)20-17/h2-9,18H,1H3,(H,19,20)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.188 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -5.05115	SlogP: 3.48177	Reactive groups: 0

Topological Properties
Globularity: 0.00583469	Sterimol/B1: 2.27018	Sterimol/B2: 2.8405	Sterimol/B3: 2.95801
Sterimol/B4: 6.15549	Sterimol/L: 16.5869

Surface and Volume Properties
Accessible surface: 528.581	Positive charged surface: 338.512	Negative charged surface: 190.069	Volume: 271.5
Hydrophobic surface: 424.898	Hydrophilic surface: 103.683

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.