MMsINC Database Search


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MMsINC code: MMs02838732

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

Oc1ccccc1Nc1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C14H11N3O2/c18-12-8-4-3-7-11(12)16-14-15-10-6-2-1-5-9(10)13(19)17-14/h1-8,18H,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8959 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.94384	SlogP: 2.7846	Reactive groups: 0

Topological Properties
Globularity: 0.0166035	Sterimol/B1: 2.57131	Sterimol/B2: 2.70488	Sterimol/B3: 4.03437
Sterimol/B4: 4.67316	Sterimol/L: 14.4115

Surface and Volume Properties
Accessible surface: 463.857	Positive charged surface: 269.464	Negative charged surface: 188.857	Volume: 230.625
Hydrophobic surface: 311.683	Hydrophilic surface: 152.174

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.