MMsINC Database Search


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MMsINC code: MMs00069681

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1OC

InChI:

InChI=1/C19H17N5O2/c1-25-16-9-8-13(10-17(16)26-2)23-18-15-11-22-24(19(15)21-12-20-18)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.807 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -5.08517	SlogP: 3.5763	Reactive groups: 0

Topological Properties
Globularity: 0.0156265	Sterimol/B1: 2.00005	Sterimol/B2: 2.97039	Sterimol/B3: 3.00282
Sterimol/B4: 7.52044	Sterimol/L: 18.7576

Surface and Volume Properties
Accessible surface: 607.474	Positive charged surface: 435.185	Negative charged surface: 166.494	Volume: 325.875
Hydrophobic surface: 516.804	Hydrophilic surface: 90.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.