MMsINC Database Search


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MMsINC code: MMs00920638

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

o1cccc1-c1nc2n(C=CC(=C2)C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C19H17N3O/c1-13-5-7-15(8-6-13)20-19-18(16-4-3-11-23-16)21-17-12-14(2)9-10-22(17)19/h3-12,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6146 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.31425	SlogP: 5.08272	Reactive groups: 0

Topological Properties
Globularity: 0.107053	Sterimol/B1: 2.16034	Sterimol/B2: 2.60701	Sterimol/B3: 4.96989
Sterimol/B4: 10.5863	Sterimol/L: 14.4364

Surface and Volume Properties
Accessible surface: 569.377	Positive charged surface: 323.405	Negative charged surface: 245.972	Volume: 305.75
Hydrophobic surface: 531.181	Hydrophilic surface: 38.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.