MMsINC Database Search


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MMsINC code: MMs00502765

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C(C(=O)N\N=C\c1ccccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H17N3O2/c1-14(19(23)22-21-13-15-7-3-2-4-8-15)24-17-11-5-9-16-10-6-12-20-18(16)17/h2-14H,1H3,(H,22,23)/b21-13+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.254 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.53072	SlogP: 3.1524	Reactive groups: 0

Topological Properties
Globularity: 0.0224942	Sterimol/B1: 2.38442	Sterimol/B2: 2.76806	Sterimol/B3: 4.56702
Sterimol/B4: 7.00393	Sterimol/L: 19.0808

Surface and Volume Properties
Accessible surface: 606.165	Positive charged surface: 362.541	Negative charged surface: 238.22	Volume: 313.125
Hydrophobic surface: 487.246	Hydrophilic surface: 118.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.