MMsINC Database Search


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MMsINC code: MMs02194368

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C21H17N5O2/c27-19-11-4-1-7-15(19)13-23-25-20(28)14-26-18-10-3-2-8-16(18)24-21(26)17-9-5-6-12-22-17/h1-13,27H,14H2,(H,25,28)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.557 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -4.91267	SlogP: 3.2206	Reactive groups: 0

Topological Properties
Globularity: 0.0915847	Sterimol/B1: 3.60604	Sterimol/B2: 4.50715	Sterimol/B3: 6.2722
Sterimol/B4: 7.34138	Sterimol/L: 16.8184

Surface and Volume Properties
Accessible surface: 652.256	Positive charged surface: 400.915	Negative charged surface: 251.341	Volume: 348.125
Hydrophobic surface: 529.814	Hydrophilic surface: 122.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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.