MMsINC Database Search


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MMsINC code: MMs02683193

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(N\N=C\c1c2ncccc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H15N3O/c1-13-7-9-15(10-8-13)18(22)21-20-12-16-5-2-4-14-6-3-11-19-17(14)16/h2-12H,1H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.328 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.60061	SlogP: 3.30712	Reactive groups: 0

Topological Properties
Globularity: 0.00200264	Sterimol/B1: 2.10977	Sterimol/B2: 2.51256	Sterimol/B3: 4.61844
Sterimol/B4: 5.27913	Sterimol/L: 17.4832

Surface and Volume Properties
Accessible surface: 549.731	Positive charged surface: 331.201	Negative charged surface: 213.219	Volume: 287.75
Hydrophobic surface: 470.728	Hydrophilic surface: 79.003

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.