MMsINC Database Search


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MMsINC code: MMs00480348

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OC(=O)c1cccnc1N1CCCC1c1ccncc1

InChI:

InChI=1/C15H15N3O2/c19-15(20)12-3-1-7-17-14(12)18-10-2-4-13(18)11-5-8-16-9-6-11/h1,3,5-9,13H,2,4,10H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.945 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -1.39695	SlogP: 2.6118	Reactive groups: 0

Topological Properties
Globularity: 0.40502	Sterimol/B1: 2.84378	Sterimol/B2: 4.03875	Sterimol/B3: 5.25251
Sterimol/B4: 5.72559	Sterimol/L: 11.229

Surface and Volume Properties
Accessible surface: 474.013	Positive charged surface: 361.148	Negative charged surface: 112.865	Volume: 257.125
Hydrophobic surface: 377.321	Hydrophilic surface: 96.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.