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MMsINC code: MMs01730207

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O(c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1)c1ccccc1

InChI:

InChI=1/C19H19N5O/c1-13-12-14(2)22-19(21-13)24-18(20)23-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-12H,1-2H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9072 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.3669	SlogP: 4.34451	Reactive groups: 0

Topological Properties
Globularity: 0.033835	Sterimol/B1: 2.91897	Sterimol/B2: 3.03984	Sterimol/B3: 4.43178
Sterimol/B4: 6.091	Sterimol/L: 18.931

Surface and Volume Properties
Accessible surface: 613.337	Positive charged surface: 383.508	Negative charged surface: 229.829	Volume: 325.25
Hydrophobic surface: 510.241	Hydrophilic surface: 103.096

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.