MMsINC Database Search


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MMsINC code: MMs00059281

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1cccnc1

InChI:

InChI=1/C16H15N3O/c20-16(13-4-3-8-17-10-13)18-9-7-12-11-19-15-6-2-1-5-14(12)15/h1-6,8,10-11,19H,7,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8665 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.39214	SlogP: 2.53537	Reactive groups: 0

Topological Properties
Globularity: 0.0529951	Sterimol/B1: 2.5395	Sterimol/B2: 2.9555	Sterimol/B3: 4.05208
Sterimol/B4: 6.79734	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 517.219	Positive charged surface: 328.64	Negative charged surface: 183.859	Volume: 263.125
Hydrophobic surface: 409.43	Hydrophilic surface: 107.789

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.