MMsINC Database Search


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MMsINC code: MMs03958852

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C(NNC(=O)c1[nH]c2c(cc(cc2)C)c1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0482 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.50014	SlogP: 2.55112	Reactive groups: 0

Topological Properties
Globularity: 0.00166067	Sterimol/B1: 2.10225	Sterimol/B2: 2.51202	Sterimol/B3: 3.54519
Sterimol/B4: 4.63312	Sterimol/L: 19.3816

Surface and Volume Properties
Accessible surface: 553.047	Positive charged surface: 281.71	Negative charged surface: 265.709	Volume: 280.5
Hydrophobic surface: 431.559	Hydrophilic surface: 121.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.