MMsINC Database Search


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MMsINC code: MMs02402378

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(Nc1cc2c(nc(cc2N)C)cc1)\C=C/c1ccccc1

InChI:

InChI=1/C19H17N3O/c1-13-11-17(20)16-12-15(8-9-18(16)21-13)22-19(23)10-7-14-5-3-2-4-6-14/h2-12H,1H3,(H2,20,21)(H,22,23)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.483 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.4835	SlogP: 3.77732	Reactive groups: 0

Topological Properties
Globularity: 0.0594368	Sterimol/B1: 2.81967	Sterimol/B2: 3.24862	Sterimol/B3: 3.98124
Sterimol/B4: 6.80547	Sterimol/L: 15.8957

Surface and Volume Properties
Accessible surface: 553.445	Positive charged surface: 340.282	Negative charged surface: 209.055	Volume: 299.625
Hydrophobic surface: 456.283	Hydrophilic surface: 97.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.