MMsINC Database Search


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MMsINC code: MMs01267762

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(N)C1N(CCC1)c1nc2c(cc1C=O)cccc2

InChI:

InChI=1/C15H15N3O2/c16-14(20)13-6-3-7-18(13)15-11(9-19)8-10-4-1-2-5-12(10)17-15/h1-2,4-5,8-9,13H,3,6-7H2,(H2,16,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.557 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.04914	SlogP: 1.5014	Reactive groups: 1

Topological Properties
Globularity: 0.166971	Sterimol/B1: 3.65826	Sterimol/B2: 3.85441	Sterimol/B3: 4.51687
Sterimol/B4: 6.40555	Sterimol/L: 12.9437

Surface and Volume Properties
Accessible surface: 479.683	Positive charged surface: 306.217	Negative charged surface: 168.059	Volume: 254.625
Hydrophobic surface: 320.497	Hydrophilic surface: 159.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.