MMsINC Database Search


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MMsINC code: MMs00130663

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1C)C)c1cc2nccnc2cc1

InChI:

InChI=1/C17H15N3O/c1-11-3-4-12(2)15(9-11)20-17(21)13-5-6-14-16(10-13)19-8-7-18-14/h3-10H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5668 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.28846	SlogP: 3.49894	Reactive groups: 0

Topological Properties
Globularity: 0.0152403	Sterimol/B1: 2.0191	Sterimol/B2: 2.2961	Sterimol/B3: 2.84142
Sterimol/B4: 7.46805	Sterimol/L: 16.392

Surface and Volume Properties
Accessible surface: 518.559	Positive charged surface: 331.52	Negative charged surface: 187.039	Volume: 272.625
Hydrophobic surface: 445.739	Hydrophilic surface: 72.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.