MMsINC Database Search


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MMsINC code: MMs00544771

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

o1c2c(nc1C)cccc2-c1[nH]nc(c1)-c1ccc(cc1O)C

InChI:

InChI=1/C18H15N3O2/c1-10-6-7-12(17(22)8-10)15-9-16(21-20-15)13-4-3-5-14-18(13)23-11(2)19-14/h3-9,22H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4517 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.34555	SlogP: 4.20734	Reactive groups: 0

Topological Properties
Globularity: 0.0290943	Sterimol/B1: 2.43173	Sterimol/B2: 3.68267	Sterimol/B3: 4.8437
Sterimol/B4: 5.36803	Sterimol/L: 16.7937

Surface and Volume Properties
Accessible surface: 565.394	Positive charged surface: 339.71	Negative charged surface: 225.685	Volume: 290.375
Hydrophobic surface: 425.116	Hydrophilic surface: 140.278

Pharmacophoric Properties
Hydrogen bond donors: 3	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.