MMsINC Database Search


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MMsINC code: MMs03411737

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1cc2N(C)C(=O)c3cccnc3N(c2cc1)CC

InChI:

InChI=1/C15H15N3O2/c1-3-18-12-7-6-10(19)9-13(12)17(2)15(20)11-5-4-8-16-14(11)18/h4-9,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.76 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.37303	SlogP: 2.5352	Reactive groups: 0

Topological Properties
Globularity: 0.416723	Sterimol/B1: 2.25819	Sterimol/B2: 2.90935	Sterimol/B3: 6.15161
Sterimol/B4: 6.40296	Sterimol/L: 12.3022

Surface and Volume Properties
Accessible surface: 468.767	Positive charged surface: 323.796	Negative charged surface: 144.971	Volume: 256
Hydrophobic surface: 353.768	Hydrophilic surface: 114.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.