MMsINC Database Search


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MMsINC code: MMs00765477

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15N3O2/c19-18(16-10-3-4-11-20-16)21-23-17(22)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.247 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.76236	SlogP: 2.64097	Reactive groups: 0

Topological Properties
Globularity: 0.103159	Sterimol/B1: 2.40514	Sterimol/B2: 3.02218	Sterimol/B3: 4.91056
Sterimol/B4: 6.73484	Sterimol/L: 16.5242

Surface and Volume Properties
Accessible surface: 564.95	Positive charged surface: 338.335	Negative charged surface: 217.774	Volume: 293
Hydrophobic surface: 450.785	Hydrophilic surface: 114.165

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.