MMsINC Database Search


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MMsINC code: MMs01609914

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC)Cc1ccccc1

InChI:

InChI=1/C17H15N3O2/c1-18-16(21)15-13-9-5-6-10-14(13)17(22)20(19-15)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3924 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.02593	SlogP: 2.0591	Reactive groups: 0

Topological Properties
Globularity: 0.112007	Sterimol/B1: 2.37618	Sterimol/B2: 3.58951	Sterimol/B3: 3.91904
Sterimol/B4: 10.0331	Sterimol/L: 13.0531

Surface and Volume Properties
Accessible surface: 531.605	Positive charged surface: 338.482	Negative charged surface: 193.123	Volume: 280.5
Hydrophobic surface: 442.754	Hydrophilic surface: 88.851

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.