MMsINC Database Search


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MMsINC code: MMs03453427

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1ccccc1-c1ccccc1

InChI:

InChI=1/C19H17N5O/c20-17-16-13(11-25-18(16)24-19(21)23-17)10-22-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,22H,10H2,(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6693 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -6.84307	SlogP: 3.9327	Reactive groups: 0

Topological Properties
Globularity: 0.14828	Sterimol/B1: 2.51689	Sterimol/B2: 4.30314	Sterimol/B3: 4.70444
Sterimol/B4: 9.2414	Sterimol/L: 15.0235

Surface and Volume Properties
Accessible surface: 571.367	Positive charged surface: 334.134	Negative charged surface: 230.256	Volume: 316.75
Hydrophobic surface: 374.026	Hydrophilic surface: 197.341

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.