MMsINC Database Search


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MMsINC code: MMs00916977

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1N=CNc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C19H15N3O/c1-13-6-5-9-15(10-13)22-11-16(14-7-3-2-4-8-14)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4496 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.46038	SlogP: 4.04672	Reactive groups: 0

Topological Properties
Globularity: 0.0824947	Sterimol/B1: 2.24901	Sterimol/B2: 2.4347	Sterimol/B3: 4.61354
Sterimol/B4: 8.74694	Sterimol/L: 15.121

Surface and Volume Properties
Accessible surface: 541.673	Positive charged surface: 309.06	Negative charged surface: 232.613	Volume: 295.875
Hydrophobic surface: 430.884	Hydrophilic surface: 110.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.