MMsINC Database Search


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MMsINC code: MMs00295524

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

O=C1NC(=NC(C)=C1C)NC(Nc1ccccc1)=N

InChI:

InChI=1/C13H15N5O/c1-8-9(2)15-13(17-11(8)19)18-12(14)16-10-6-4-3-5-7-10/h3-7H,1-2H3,(H4,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.06245 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -3.08408	SlogP: 1.40257	Reactive groups: 0

Topological Properties
Globularity: 0.0351403	Sterimol/B1: 2.65974	Sterimol/B2: 2.99036	Sterimol/B3: 3.11071
Sterimol/B4: 6.0456	Sterimol/L: 14.5024

Surface and Volume Properties
Accessible surface: 478.343	Positive charged surface: 302.741	Negative charged surface: 175.602	Volume: 244.5
Hydrophobic surface: 317.464	Hydrophilic surface: 160.879

Pharmacophoric Properties
Hydrogen bond donors: 4	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.