MMsINC Database Search


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MMsINC code: MMs03721922

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O(CC(O)Cn1ccnc1)c1ccc(NC)cc1

InChI:

InChI=1/C13H17N3O2/c1-14-11-2-4-13(5-3-11)18-9-12(17)8-16-7-6-15-10-16/h2-7,10,12,14,17H,8-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8062 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.32175	SlogP: 1.6311	Reactive groups: 0

Topological Properties
Globularity: 0.0387851	Sterimol/B1: 2.08482	Sterimol/B2: 3.26225	Sterimol/B3: 3.9284
Sterimol/B4: 5.58226	Sterimol/L: 17.5977

Surface and Volume Properties
Accessible surface: 509.337	Positive charged surface: 380.759	Negative charged surface: 128.578	Volume: 247.625
Hydrophobic surface: 404.906	Hydrophilic surface: 104.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.