MMsINC Database Search


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MMsINC code: MMs00355978

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(CC)c1ccc(cc1)\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1

InChI:

InChI=1/C19H18N6O/c1-3-26-14-7-5-13(6-8-14)11-20-24-19-22-18-17(23-25-19)15-10-12(2)4-9-16(15)21-18/h4-11H,3H2,1-2H3,(H2,21,22,24,25)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.116 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -6.22572	SlogP: 3.65922	Reactive groups: 0

Topological Properties
Globularity: 0.00323014	Sterimol/B1: 2.37503	Sterimol/B2: 2.51108	Sterimol/B3: 2.66701
Sterimol/B4: 7.35192	Sterimol/L: 20.723

Surface and Volume Properties
Accessible surface: 650.911	Positive charged surface: 404.027	Negative charged surface: 241.133	Volume: 331.5
Hydrophobic surface: 472.554	Hydrophilic surface: 178.357

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.