MMsINC Database Search


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MMsINC code: MMs00130533

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(Nc1ccc(cc1)CC)Cn1nc(nn1)-c1ccccc1N

InChI:

InChI=1/C17H18N6O/c1-2-12-7-9-13(10-8-12)19-16(24)11-23-21-17(20-22-23)14-5-3-4-6-15(14)18/h3-10H,2,11,18H2,1H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.275 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -4.62158	SlogP: 2.38977	Reactive groups: 0

Topological Properties
Globularity: 0.0688798	Sterimol/B1: 2.8517	Sterimol/B2: 3.52058	Sterimol/B3: 5.12114
Sterimol/B4: 5.7457	Sterimol/L: 18.9669

Surface and Volume Properties
Accessible surface: 599.792	Positive charged surface: 367.879	Negative charged surface: 231.913	Volume: 306.875
Hydrophobic surface: 434.771	Hydrophilic surface: 165.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.