MMsINC Database Search


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MMsINC code: MMs02218651

Type: Neutral
Formula: C₁₈H₁₁N₃O₂

SMILES:

Oc1c2ncccc2c(\N=C\2/C=CC(=O)c3ncccc/23)cc1

InChI:

InChI=1/C18H11N3O2/c22-15-7-5-13(11-3-1-9-19-17(11)15)21-14-6-8-16(23)18-12(14)4-2-10-20-18/h1-10,22H/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.787 kcal/mol

Physical Properties
Molecular Weight: 301.305 g/mol	logS: -3.68936	SlogP: 3.2087	Reactive groups: 1

Topological Properties
Globularity: 0.0758913	Sterimol/B1: 2.4784	Sterimol/B2: 2.58993	Sterimol/B3: 4.11674
Sterimol/B4: 7.20422	Sterimol/L: 14.4348

Surface and Volume Properties
Accessible surface: 514.208	Positive charged surface: 311.557	Negative charged surface: 198.356	Volume: 274.5
Hydrophobic surface: 371.671	Hydrophilic surface: 142.537

Pharmacophoric Properties
Hydrogen bond donors: 1	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.