MMsINC Database Search


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MMsINC code: MMs01968960

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

o1cccc1Cn1c2N=Cn3nc(nc3-c2c(C)c1C)-c1ccccc1

InChI:

InChI=1/C20H17N5O/c1-13-14(2)24(11-16-9-6-10-26-16)19-17(13)20-22-18(23-25(20)12-21-19)15-7-4-3-5-8-15/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5992 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -6.44725	SlogP: 4.45964	Reactive groups: 0

Topological Properties
Globularity: 0.0540856	Sterimol/B1: 2.11128	Sterimol/B2: 3.61672	Sterimol/B3: 3.97013
Sterimol/B4: 7.6958	Sterimol/L: 17.6509

Surface and Volume Properties
Accessible surface: 595.521	Positive charged surface: 347.46	Negative charged surface: 248.062	Volume: 330.5
Hydrophobic surface: 514.165	Hydrophilic surface: 81.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.