MMsINC Database Search


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MMsINC code: MMs00071236

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N2C=C(C=CC2=NC(Nc2ccc(cc2)C)=C1C=O)C

InChI:

InChI=1/C17H15N3O2/c1-11-3-6-13(7-4-11)18-16-14(10-21)17(22)20-9-12(2)5-8-15(20)19-16/h3-10,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7688 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.96641	SlogP: 2.53172	Reactive groups: 1

Topological Properties
Globularity: 0.0250587	Sterimol/B1: 2.77093	Sterimol/B2: 2.80148	Sterimol/B3: 2.84162
Sterimol/B4: 8.2055	Sterimol/L: 15.3465

Surface and Volume Properties
Accessible surface: 515.643	Positive charged surface: 304.972	Negative charged surface: 210.671	Volume: 281
Hydrophobic surface: 396.496	Hydrophilic surface: 119.147

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.