MMsINC Database Search


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MMsINC code: MMs01962523

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

o1cccc1-c1nc-2n(n1)C=Nc1n(Cc3ccccc3)c(C)c(c1-2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.653 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -6.26313	SlogP: 4.45964	Reactive groups: 0

Topological Properties
Globularity: 0.0689141	Sterimol/B1: 2.21266	Sterimol/B2: 3.70283	Sterimol/B3: 4.14547
Sterimol/B4: 8.17335	Sterimol/L: 17.3172

Surface and Volume Properties
Accessible surface: 597.529	Positive charged surface: 344.624	Negative charged surface: 252.905	Volume: 331.375
Hydrophobic surface: 503.776	Hydrophilic surface: 93.753

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.