MMsINC Database Search


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MMsINC code: MMs03264630

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

Oc1nc(nc2c1cccc2)N1CCCCC1

InChI:

InChI=1/C13H15N3O/c17-12-10-6-2-3-7-11(10)14-13(15-12)16-8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-9H2,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5177 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.36703	SlogP: 2.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0366942	Sterimol/B1: 2.86273	Sterimol/B2: 3.23552	Sterimol/B3: 3.98182
Sterimol/B4: 5.00698	Sterimol/L: 14.0671

Surface and Volume Properties
Accessible surface: 446.469	Positive charged surface: 312.147	Negative charged surface: 128.787	Volume: 223.875
Hydrophobic surface: 348.968	Hydrophilic surface: 97.501

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.