MMsINC Database Search


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MMsINC code: MMs01343290

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(Nc1ccc(cc1)C)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C21H19N5O/c1-3-12-26-19(22)17(21(27)23-14-10-8-13(2)9-11-14)18-20(26)25-16-7-5-4-6-15(16)24-18/h3-11H,1,12,22H2,2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.619 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -5.51869	SlogP: 4.17982	Reactive groups: 0

Topological Properties
Globularity: 0.0525337	Sterimol/B1: 3.53833	Sterimol/B2: 3.72708	Sterimol/B3: 6.15002
Sterimol/B4: 7.45711	Sterimol/L: 17.0413

Surface and Volume Properties
Accessible surface: 642.724	Positive charged surface: 375.02	Negative charged surface: 267.704	Volume: 346.375
Hydrophobic surface: 471.173	Hydrophilic surface: 171.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.