MMsINC Database Search


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MMsINC code: MMs02191821

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C(\C)/c1ccncc1)cccc2

InChI:

InChI=1/C18H15N3O2/c1-12(13-6-8-19-9-7-13)20-21-18(23)16-10-14-4-2-3-5-15(14)11-17(16)22/h2-11,22H,1H3,(H,21,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.079 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.1021	SlogP: 3.0944	Reactive groups: 0

Topological Properties
Globularity: 0.00308075	Sterimol/B1: 2.22237	Sterimol/B2: 2.52077	Sterimol/B3: 2.77618
Sterimol/B4: 6.97645	Sterimol/L: 17.6573

Surface and Volume Properties
Accessible surface: 547.953	Positive charged surface: 327.553	Negative charged surface: 209.779	Volume: 290.5
Hydrophobic surface: 439.001	Hydrophilic surface: 108.952

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.