MMsINC Database Search


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MMsINC code: MMs00733005

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O(Cc1[nH]c2c(n1)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C17H13N3O/c1-2-8-14-13(7-1)19-16(20-14)11-21-15-9-3-5-12-6-4-10-18-17(12)15/h1-10H,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1846 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.04322	SlogP: 3.9565	Reactive groups: 0

Topological Properties
Globularity: 0.00276806	Sterimol/B1: 2.36949	Sterimol/B2: 2.38061	Sterimol/B3: 3.74897
Sterimol/B4: 6.21371	Sterimol/L: 16.4899

Surface and Volume Properties
Accessible surface: 519.164	Positive charged surface: 313.157	Negative charged surface: 200.689	Volume: 268.75
Hydrophobic surface: 450.367	Hydrophilic surface: 68.797

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.