MMsINC Database Search


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MMsINC code: MMs00130520

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC)c1ccc(cc1)C

InChI:

InChI=1/C17H17N5O/c1-3-22-20-16(19-21-22)14-6-4-5-7-15(14)18-17(23)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7988 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.68625	SlogP: 3.18712	Reactive groups: 0

Topological Properties
Globularity: 0.038096	Sterimol/B1: 2.08618	Sterimol/B2: 2.29768	Sterimol/B3: 3.77114
Sterimol/B4: 10.2805	Sterimol/L: 14.6125

Surface and Volume Properties
Accessible surface: 564.807	Positive charged surface: 337.448	Negative charged surface: 227.359	Volume: 297.375
Hydrophobic surface: 463.725	Hydrophilic surface: 101.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.