MMsINC Database Search


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MMsINC code: MMs00060094

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(Nc1cccnc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H13N3O2/c1-10(18)16-12-6-4-11(5-7-12)14(19)17-13-3-2-8-15-9-13/h2-9H,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8847 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.30618	SlogP: 2.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0113227	Sterimol/B1: 2.4816	Sterimol/B2: 2.56648	Sterimol/B3: 3.30927
Sterimol/B4: 4.79198	Sterimol/L: 17.1629

Surface and Volume Properties
Accessible surface: 490.606	Positive charged surface: 310.894	Negative charged surface: 179.712	Volume: 241.375
Hydrophobic surface: 382.676	Hydrophilic surface: 107.93

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.