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MMsINC code: MMs02408536

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2\C=N/NC(N)=N)cc1

InChI:

InChI=1/C17H17N5O/c18-17(19)22-21-10-13-9-20-16-7-6-14(8-15(13)16)23-11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H4,18,19,22)/b21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9418 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.0264	SlogP: 2.83027	Reactive groups: 0

Topological Properties
Globularity: 0.0356088	Sterimol/B1: 3.01484	Sterimol/B2: 3.48724	Sterimol/B3: 3.68355
Sterimol/B4: 6.40965	Sterimol/L: 18.9857

Surface and Volume Properties
Accessible surface: 582.492	Positive charged surface: 349.55	Negative charged surface: 227.56	Volume: 298.875
Hydrophobic surface: 359.324	Hydrophilic surface: 223.168

Pharmacophoric Properties
Hydrogen bond donors: 4	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.