MMsINC Database Search


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MMsINC code: MMs00280604

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

Oc1ccccc1\C=N\NC(=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C15H14N4O3/c20-13-7-2-1-5-11(13)9-18-19-15(22)14(21)17-10-12-6-3-4-8-16-12/h1-9,20H,10H2,(H,17,21)(H,19,22)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1773 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -2.24355	SlogP: 0.8201	Reactive groups: 0

Topological Properties
Globularity: 0.0227675	Sterimol/B1: 3.50064	Sterimol/B2: 3.7557	Sterimol/B3: 3.96498
Sterimol/B4: 4.62838	Sterimol/L: 18.8973

Surface and Volume Properties
Accessible surface: 562.033	Positive charged surface: 353.979	Negative charged surface: 208.054	Volume: 275.5
Hydrophobic surface: 382.206	Hydrophilic surface: 179.827

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: no related molecules available.