MMsINC Database Search


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MMsINC code: MMs03961212

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1cc(ccc1\C=N/NC(=O)c1ccc(nc1)C)C

InChI:

InChI=1/C15H15N3O2/c1-10-3-5-12(14(19)7-10)9-17-18-15(20)13-6-4-11(2)16-8-13/h3-9,19H,1-2H3,(H,18,20)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.013 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.70537	SlogP: 2.16794	Reactive groups: 0

Topological Properties
Globularity: 0.02179	Sterimol/B1: 1.98527	Sterimol/B2: 2.68773	Sterimol/B3: 2.90766
Sterimol/B4: 8.0571	Sterimol/L: 14.1928

Surface and Volume Properties
Accessible surface: 505.592	Positive charged surface: 310.916	Negative charged surface: 194.676	Volume: 260
Hydrophobic surface: 365.579	Hydrophilic surface: 140.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.