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MMsINC code: MMs03026897

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1ccc(cc1)CCNc1ncnc2c1cc(N)cc2)C

InChI:

InChI=1/C18H19N5O/c1-12(24)23-15-5-2-13(3-6-15)8-9-20-18-16-10-14(19)4-7-17(16)21-11-22-18/h2-7,10-11H,8-9,19H2,1H3,(H,23,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7195 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -4.00184	SlogP: 2.82497	Reactive groups: 0

Topological Properties
Globularity: 0.0315199	Sterimol/B1: 2.95884	Sterimol/B2: 4.3606	Sterimol/B3: 4.63895
Sterimol/B4: 5.39782	Sterimol/L: 19.7138

Surface and Volume Properties
Accessible surface: 598.957	Positive charged surface: 400.618	Negative charged surface: 193.73	Volume: 313
Hydrophobic surface: 404.104	Hydrophilic surface: 194.853

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.