MMsINC Database Search


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MMsINC code: MMs02194371

Type: Neutral
Formula: C₂₂H₁₇N₅O₃

SMILES:

O1c2cc(ccc2OC1)\C=N\NC(=O)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C22H17N5O3/c28-21(26-24-12-15-8-9-19-20(11-15)30-14-29-19)13-27-18-7-2-1-5-16(18)25-22(27)17-6-3-4-10-23-17/h1-12H,13-14H2,(H,26,28)/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.948 kcal/mol

Physical Properties
Molecular Weight: 399.41 g/mol	logS: -5.22972	SlogP: 3.2437	Reactive groups: 0

Topological Properties
Globularity: 0.0664299	Sterimol/B1: 2.81266	Sterimol/B2: 3.55433	Sterimol/B3: 4.42522
Sterimol/B4: 10.7802	Sterimol/L: 18.8773

Surface and Volume Properties
Accessible surface: 678.256	Positive charged surface: 424.68	Negative charged surface: 253.576	Volume: 367.5
Hydrophobic surface: 529.851	Hydrophilic surface: 148.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.