MMsINC Database Search


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MMsINC code: MMs01747549

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1c(cccc1\C=N\N1C(=Nc2c(cccc2)C1=O)C)C

InChI:

InChI=1/C17H15N3O2/c1-11-6-5-7-13(16(11)21)10-18-20-12(2)19-15-9-4-3-8-14(15)17(20)22/h3-10,21H,1-2H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.041 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.89848	SlogP: 3.24042	Reactive groups: 0

Topological Properties
Globularity: 0.0684126	Sterimol/B1: 2.33353	Sterimol/B2: 4.1721	Sterimol/B3: 4.86396
Sterimol/B4: 5.0023	Sterimol/L: 16.3062

Surface and Volume Properties
Accessible surface: 529.273	Positive charged surface: 313.985	Negative charged surface: 215.288	Volume: 281.625
Hydrophobic surface: 445.48	Hydrophilic surface: 83.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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.