MMsINC Database Search


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MMsINC code: MMs02794729

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

OC(=O)c1cc(Nc2ncnc(c2)-c2ccccc2)ccc1

InChI:

InChI=1/C17H13N3O2/c21-17(22)13-7-4-8-14(9-13)20-16-10-15(18-11-19-16)12-5-2-1-3-6-12/h1-11H,(H,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2028 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.5839	SlogP: 3.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0172913	Sterimol/B1: 2.49573	Sterimol/B2: 3.20737	Sterimol/B3: 4.44836
Sterimol/B4: 4.46076	Sterimol/L: 16.7308

Surface and Volume Properties
Accessible surface: 526.362	Positive charged surface: 303.783	Negative charged surface: 217.172	Volume: 274
Hydrophobic surface: 360.754	Hydrophilic surface: 165.608

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

MMs02794730
PUBCHEM-ZINC01286872