MMsINC Database Search


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MMsINC code: MMs02200204

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

Oc1ccccc1\C=N\NC(=O)CNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.671 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -2.24355	SlogP: 0.6673	Reactive groups: 0

Topological Properties
Globularity: 0.00246904	Sterimol/B1: 2.31013	Sterimol/B2: 2.4396	Sterimol/B3: 3.83179
Sterimol/B4: 4.72846	Sterimol/L: 19.327

Surface and Volume Properties
Accessible surface: 561.704	Positive charged surface: 359.129	Negative charged surface: 202.575	Volume: 276.625
Hydrophobic surface: 380.851	Hydrophilic surface: 180.853

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.