MMsINC Database Search


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MMsINC code: MMs01927769

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

o1c2c(nc(nc2N2CCCC2)C)c2c1cccc2

InChI:

InChI=1/C15H15N3O/c1-10-16-13-11-6-2-3-7-12(11)19-14(13)15(17-10)18-8-4-5-9-18/h2-3,6-7H,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6256 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -4.33189	SlogP: 3.28462	Reactive groups: 0

Topological Properties
Globularity: 0.0390748	Sterimol/B1: 2.15219	Sterimol/B2: 2.78079	Sterimol/B3: 3.40125
Sterimol/B4: 8.42657	Sterimol/L: 14.1058

Surface and Volume Properties
Accessible surface: 484.249	Positive charged surface: 336.244	Negative charged surface: 141.918	Volume: 246.75
Hydrophobic surface: 423.7	Hydrophilic surface: 60.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.