MMsINC Database Search


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MMsINC code: MMs02465028

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O=C1c2c(NC=C1C(OCC)=O)ccc1n(C)c(nc12)C

InChI:

InChI=1/C15H15N3O3/c1-4-21-15(20)9-7-16-10-5-6-11-13(12(10)14(9)19)17-8(2)18(11)3/h5-7H,4H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7081 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.95863	SlogP: 2.29612	Reactive groups: 1

Topological Properties
Globularity: 0.0125617	Sterimol/B1: 2.51262	Sterimol/B2: 2.51408	Sterimol/B3: 2.94235
Sterimol/B4: 7.65216	Sterimol/L: 14.9637

Surface and Volume Properties
Accessible surface: 521.034	Positive charged surface: 360.887	Negative charged surface: 160.147	Volume: 266.625
Hydrophobic surface: 391.881	Hydrophilic surface: 129.153

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.