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MMsINC code: MMs02361714

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(Nc1c(ncnc1N)N)c1ccc(cc1)CCc1ccccc1

InChI:

InChI=1/C19H19N5O/c20-17-16(18(21)23-12-22-17)24-19(25)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12H,6-7H2,(H,24,25)(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6995 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -4.81331	SlogP: 2.67844	Reactive groups: 0

Topological Properties
Globularity: 0.0485106	Sterimol/B1: 3.38655	Sterimol/B2: 3.40632	Sterimol/B3: 3.82077
Sterimol/B4: 3.93661	Sterimol/L: 20.4615

Surface and Volume Properties
Accessible surface: 606.577	Positive charged surface: 381.253	Negative charged surface: 225.323	Volume: 326.75
Hydrophobic surface: 384.608	Hydrophilic surface: 221.969

Pharmacophoric Properties
Hydrogen bond donors: 3	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.