MMsINC Database Search


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MMsINC code: MMs01249535

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NCC=C)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3

InChI:

InChI=1/C21H19N5O/c1-2-12-23-21(27)17-18-20(25-16-11-7-6-10-15(16)24-18)26(19(17)22)13-14-8-4-3-5-9-14/h2-11H,1,12-13,22H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9816 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.98881	SlogP: 3.3972	Reactive groups: 0

Topological Properties
Globularity: 0.177623	Sterimol/B1: 2.62809	Sterimol/B2: 5.78724	Sterimol/B3: 6.53758
Sterimol/B4: 7.87915	Sterimol/L: 14.2087

Surface and Volume Properties
Accessible surface: 639.172	Positive charged surface: 373.387	Negative charged surface: 265.785	Volume: 347.625
Hydrophobic surface: 448.94	Hydrophilic surface: 190.232

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.