MMsINC Database Search


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MMsINC code: MMs03156723

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cccnc1)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C16H15N3O/c1-12-9-13-5-2-3-7-15(13)19(12)11-16(20)18-14-6-4-8-17-10-14/h2-10H,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5399 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.62047	SlogP: 3.24982	Reactive groups: 0

Topological Properties
Globularity: 0.11548	Sterimol/B1: 2.25422	Sterimol/B2: 3.04593	Sterimol/B3: 4.19947
Sterimol/B4: 7.99539	Sterimol/L: 14.5106

Surface and Volume Properties
Accessible surface: 506.598	Positive charged surface: 321.557	Negative charged surface: 179.728	Volume: 262.25
Hydrophobic surface: 454.447	Hydrophilic surface: 52.151

Pharmacophoric Properties
Hydrogen bond donors: 1	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.