MMsINC Database Search


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MMsINC code: MMs00078818

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O=C(NNC(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C13H11N3O2/c17-12(10-5-2-1-3-6-10)15-16-13(18)11-7-4-8-14-9-11/h1-9H,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4621 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.32526	SlogP: 1.1564	Reactive groups: 0

Topological Properties
Globularity: 2.67392e-07	Sterimol/B1: 2.0997	Sterimol/B2: 2.10004	Sterimol/B3: 3.48069
Sterimol/B4: 4.30136	Sterimol/L: 16.3838

Surface and Volume Properties
Accessible surface: 460.287	Positive charged surface: 259.101	Negative charged surface: 201.187	Volume: 225.875
Hydrophobic surface: 351.911	Hydrophilic surface: 108.376

Pharmacophoric Properties
Hydrogen bond donors: 2	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.