MMsINC Database Search


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MMsINC code: MMs02626734

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)Nc1ccccc1

InChI:

InChI=1/C17H15N3O/c1-12-11-16(14-9-5-6-10-15(14)18-12)20-17(21)19-13-7-3-2-4-8-13/h2-11H,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1745 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.15398	SlogP: 4.18722	Reactive groups: 0

Topological Properties
Globularity: 0.0398921	Sterimol/B1: 1.98413	Sterimol/B2: 2.7279	Sterimol/B3: 4.012
Sterimol/B4: 8.60603	Sterimol/L: 16.0127

Surface and Volume Properties
Accessible surface: 521.472	Positive charged surface: 305.684	Negative charged surface: 210.954	Volume: 273.5
Hydrophobic surface: 450.98	Hydrophilic surface: 70.492

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.