MMsINC Database Search


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MMsINC code: MMs01964923

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O=C(Nc1n(ncc1C#N)-c1nc(cc(n1)C)C)CCc1ccccc1

InChI:

InChI=1/C19H18N6O/c1-13-10-14(2)23-19(22-13)25-18(16(11-20)12-21-25)24-17(26)9-8-15-6-4-3-5-7-15/h3-7,10,12H,8-9H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.149 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -4.24574	SlogP: 2.72209	Reactive groups: 0

Topological Properties
Globularity: 0.0481713	Sterimol/B1: 2.42299	Sterimol/B2: 2.54478	Sterimol/B3: 4.49589
Sterimol/B4: 10.0541	Sterimol/L: 16.8303

Surface and Volume Properties
Accessible surface: 633.079	Positive charged surface: 382.269	Negative charged surface: 250.81	Volume: 336.25
Hydrophobic surface: 492.269	Hydrophilic surface: 140.81

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.