MMsINC Database Search


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MMsINC code: MMs02327106

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O(CC)c1nc(nc(-c2ccccc2)c1C)N

InChI:

InChI=1/C13H15N3O/c1-3-17-12-9(2)11(15-13(14)16-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2044 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.85486	SlogP: 2.43292	Reactive groups: 0

Topological Properties
Globularity: 0.0425534	Sterimol/B1: 2.43222	Sterimol/B2: 2.5933	Sterimol/B3: 3.06785
Sterimol/B4: 6.90013	Sterimol/L: 14.792

Surface and Volume Properties
Accessible surface: 475.642	Positive charged surface: 327.517	Negative charged surface: 146.091	Volume: 230.25
Hydrophobic surface: 341.026	Hydrophilic surface: 134.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.