MMsINC Database Search


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MMsINC code: MMs02348233

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

O(C(=O)c1cnc(nc1-c1ccccc1)N)CC

InChI:

InChI=1/C13H13N3O2/c1-2-18-12(17)10-8-15-13(14)16-11(10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2872 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.71448	SlogP: 1.9025	Reactive groups: 0

Topological Properties
Globularity: 0.0701811	Sterimol/B1: 2.848	Sterimol/B2: 3.30673	Sterimol/B3: 5.799
Sterimol/B4: 6.26394	Sterimol/L: 12.3035

Surface and Volume Properties
Accessible surface: 473.635	Positive charged surface: 332.075	Negative charged surface: 139.327	Volume: 232.875
Hydrophobic surface: 322.733	Hydrophilic surface: 150.902

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.