MMsINC Database Search


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MMsINC code: MMs03228760

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(Nc1cccnc1)c1ccccc1NC(=O)C

InChI:

InChI=1/C14H13N3O2/c1-10(18)16-13-7-3-2-6-12(13)14(19)17-11-5-4-8-15-9-11/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)=86.5771 kcal/mol

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

Topological Properties
Globularity: 0.016144	Sterimol/B1: 1.969	Sterimol/B2: 2.562	Sterimol/B3: 2.64857
Sterimol/B4: 8.94213	Sterimol/L: 13.4619

Surface and Volume Properties
Accessible surface: 477.38	Positive charged surface: 307.47	Negative charged surface: 169.91	Volume: 241.5
Hydrophobic surface: 393.771	Hydrophilic surface: 83.609

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.