MMsINC Database Search


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MMsINC code: MMs00492367

Type: Neutral
Formula: C₁₃H₁₇N₅O

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\n1cnnc1

InChI:

InChI=1/C13H17N5O/c1-3-17(4-2)12-6-5-11(13(19)7-12)8-16-18-9-14-15-10-18/h5-10,19H,3-4H2,1-2H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9011 kcal/mol

Physical Properties
Molecular Weight: 259.313 g/mol	logS: -2.10441	SlogP: 1.7121	Reactive groups: 0

Topological Properties
Globularity: 0.0568546	Sterimol/B1: 2.23888	Sterimol/B2: 2.3336	Sterimol/B3: 4.32184
Sterimol/B4: 6.4109	Sterimol/L: 15.0055

Surface and Volume Properties
Accessible surface: 497.687	Positive charged surface: 348.007	Negative charged surface: 149.68	Volume: 256.875
Hydrophobic surface: 332.058	Hydrophilic surface: 165.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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.