MMsINC Database Search


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MMsINC code: MMs02472550

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1NC(=N)N(C(OCc2ccccc2)=O)C1C(CC)C

InChI:

InChI=1/C15H19N3O3/c1-3-10(2)12-13(19)17-14(16)18(12)15(20)21-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,16,17,19)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5116 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.71325	SlogP: 2.37087	Reactive groups: 0

Topological Properties
Globularity: 0.10759	Sterimol/B1: 2.49145	Sterimol/B2: 2.66954	Sterimol/B3: 4.54766
Sterimol/B4: 6.22517	Sterimol/L: 14.9588

Surface and Volume Properties
Accessible surface: 532.139	Positive charged surface: 335.737	Negative charged surface: 196.402	Volume: 279.5
Hydrophobic surface: 342.625	Hydrophilic surface: 189.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.