MMsINC Database Search


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MMsINC code: MMs03382917

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

OC(=O)CNc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C15H12N4O2/c20-13(21)9-17-15-11-5-1-2-6-12(11)18-14(19-15)10-4-3-7-16-8-10/h1-8H,9H2,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3185 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -3.6655	SlogP: 2.1883	Reactive groups: 0

Topological Properties
Globularity: 0.00512001	Sterimol/B1: 2.37452	Sterimol/B2: 2.37456	Sterimol/B3: 3.38776
Sterimol/B4: 9.48124	Sterimol/L: 13.5306

Surface and Volume Properties
Accessible surface: 501.091	Positive charged surface: 305.405	Negative charged surface: 184.615	Volume: 259.5
Hydrophobic surface: 340.694	Hydrophilic surface: 160.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03382918
PUBCHEM-ZINC05777011