MMsINC Database Search


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MMsINC code: MMs00239698

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)c1cccnc1Nc1ccccc1

InChI:

InChI=1/C19H17N3O/c23-19(21-14-15-8-3-1-4-9-15)17-12-7-13-20-18(17)22-16-10-5-2-6-11-16/h1-13H,14H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8913 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.97235	SlogP: 4.0216	Reactive groups: 0

Topological Properties
Globularity: 0.0468885	Sterimol/B1: 3.6007	Sterimol/B2: 3.79727	Sterimol/B3: 4.18405
Sterimol/B4: 5.76468	Sterimol/L: 18.2804

Surface and Volume Properties
Accessible surface: 576.71	Positive charged surface: 350.571	Negative charged surface: 226.139	Volume: 303.75
Hydrophobic surface: 520.746	Hydrophilic surface: 55.964

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.