MMsINC Database Search


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MMsINC code: MMs02208278

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

Oc1[nH]c2c(cccc2)c1C1=Nc2c(NC1=O)cccc2

InChI:

InChI=1/C16H11N3O2/c20-15-13(9-5-1-2-6-10(9)18-15)14-16(21)19-12-8-4-3-7-11(12)17-14/h1-8,18,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8742 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -4.19856	SlogP: 2.9464	Reactive groups: 0

Topological Properties
Globularity: 0.120713	Sterimol/B1: 2.56087	Sterimol/B2: 4.15785	Sterimol/B3: 4.38805
Sterimol/B4: 7.21095	Sterimol/L: 14.7245

Surface and Volume Properties
Accessible surface: 493.528	Positive charged surface: 263.568	Negative charged surface: 225.52	Volume: 252.125
Hydrophobic surface: 351.437	Hydrophilic surface: 142.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.