MMsINC Database Search


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MMsINC code: MMs02374796

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1NN=C(c2[nH]c(-c3ccccc3)c(c12)C)c1ccccc1

InChI:

InChI=1/C19H15N3O/c1-12-15-18(20-16(12)13-8-4-2-5-9-13)17(21-22-19(15)23)14-10-6-3-7-11-14/h2-11,20H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.411 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.11114	SlogP: 3.48592	Reactive groups: 0

Topological Properties
Globularity: 0.0417785	Sterimol/B1: 2.88722	Sterimol/B2: 3.02239	Sterimol/B3: 3.61217
Sterimol/B4: 7.38444	Sterimol/L: 14.8609

Surface and Volume Properties
Accessible surface: 538.985	Positive charged surface: 287.678	Negative charged surface: 251.307	Volume: 294.25
Hydrophobic surface: 423.414	Hydrophilic surface: 115.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.