MMsINC Database Search


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MMsINC code: MMs01740293

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

OC(C(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-16(12-6-2-1-3-7-12)17(22)20-19-11-13-10-18-15-9-5-4-8-14(13)15/h1-11,16,18,21H,(H,20,22)/b19-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7565 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.62551	SlogP: 2.4471	Reactive groups: 0

Topological Properties
Globularity: 0.0706753	Sterimol/B1: 2.50137	Sterimol/B2: 3.95786	Sterimol/B3: 5.4875
Sterimol/B4: 5.58605	Sterimol/L: 15.5182

Surface and Volume Properties
Accessible surface: 544.182	Positive charged surface: 293.588	Negative charged surface: 245.137	Volume: 280.5
Hydrophobic surface: 387.988	Hydrophilic surface: 156.194

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.