MMsINC Database Search


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MMsINC code: MMs00076536

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.844 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.60584	SlogP: 1.68852	Reactive groups: 0

Topological Properties
Globularity: 0.0464375	Sterimol/B1: 2.98961	Sterimol/B2: 3.21006	Sterimol/B3: 3.73394
Sterimol/B4: 8.03157	Sterimol/L: 14.0921

Surface and Volume Properties
Accessible surface: 529.339	Positive charged surface: 312.79	Negative charged surface: 216.548	Volume: 279.25
Hydrophobic surface: 377.179	Hydrophilic surface: 152.16

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.