MMsINC Database Search


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MMsINC code: MMs02960196

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O=C1N(CC(=O)Nc2ncccc2)C(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C17H16N4O3/c1-2-20-13-8-4-3-7-12(13)16(23)21(17(20)24)11-15(22)19-14-9-5-6-10-18-14/h3-10H,2,11H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9834 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.10268	SlogP: 2.1224	Reactive groups: 0

Topological Properties
Globularity: 0.0970397	Sterimol/B1: 2.27409	Sterimol/B2: 4.13726	Sterimol/B3: 4.1971
Sterimol/B4: 8.09557	Sterimol/L: 16.2103

Surface and Volume Properties
Accessible surface: 557.451	Positive charged surface: 353.181	Negative charged surface: 204.271	Volume: 297.875
Hydrophobic surface: 420.673	Hydrophilic surface: 136.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.