MMsINC Database Search


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MMsINC code: MMs01874772

Type: Neutral
Formula: C₁₃H₁₇N₅O

SMILES:

O(CC)c1cc2nc(nc(c2cc1)C)N\C(=N/C)\N

InChI:

InChI=1/C13H17N5O/c1-4-19-9-5-6-10-8(2)16-13(17-11(10)7-9)18-12(14)15-3/h5-7H,4H2,1-3H3,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0595 kcal/mol

Physical Properties
Molecular Weight: 259.313 g/mol	logS: -3.67121	SlogP: 1.69332	Reactive groups: 0

Topological Properties
Globularity: 0.0140972	Sterimol/B1: 2.39182	Sterimol/B2: 2.56119	Sterimol/B3: 2.94012
Sterimol/B4: 8.35938	Sterimol/L: 15.2891

Surface and Volume Properties
Accessible surface: 509.399	Positive charged surface: 378.357	Negative charged surface: 125.633	Volume: 252.5
Hydrophobic surface: 352.205	Hydrophilic surface: 157.194

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