MMsINC Database Search


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MMsINC code: MMs01751489

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

o1cccc1CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C15H12N4O/c1-2-6-12-11(5-1)13-14(19-12)15(18-9-17-13)16-8-10-4-3-7-20-10/h1-7,9,19H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1042 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -4.02031	SlogP: 3.5826	Reactive groups: 0

Topological Properties
Globularity: 0.0271689	Sterimol/B1: 3.06488	Sterimol/B2: 3.43691	Sterimol/B3: 3.94747
Sterimol/B4: 6.32796	Sterimol/L: 15.635

Surface and Volume Properties
Accessible surface: 503.303	Positive charged surface: 289.02	Negative charged surface: 208.439	Volume: 247.75
Hydrophobic surface: 384.942	Hydrophilic surface: 118.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.