MMsINC Database Search


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MMsINC code: MMs01550831

Type: Neutral
Formula: C₂₀H₁₅N₅O₂

SMILES:

O1C(=Nc2n(c3nc4c(nc3c2C1=N)cccc4)-c1ccc(OC)cc1)C

InChI:

InChI=1/C20H15N5O2/c1-11-22-19-16(18(21)27-11)17-20(24-15-6-4-3-5-14(15)23-17)25(19)12-7-9-13(26-2)10-8-12/h3-10,21H,1-2H3/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.275 kcal/mol

Physical Properties
Molecular Weight: 357.373 g/mol	logS: -6.30241	SlogP: 3.98777	Reactive groups: 0

Topological Properties
Globularity: 0.0513668	Sterimol/B1: 2.35878	Sterimol/B2: 3.36184	Sterimol/B3: 3.60719
Sterimol/B4: 10.5455	Sterimol/L: 16.2304

Surface and Volume Properties
Accessible surface: 610.721	Positive charged surface: 383.464	Negative charged surface: 227.256	Volume: 328.125
Hydrophobic surface: 477.199	Hydrophilic surface: 133.522

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.