MMsINC Database Search


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MMsINC code: MMs01583905

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O=C1N=C(NC(=C1)C)N\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H15N5O/c1-9-7-14(21)19-15(17-9)20-16-8-12-10(2)18-13-6-4-3-5-11(12)13/h3-8,18H,1-2H3,(H2,17,19,20,21)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.284 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -3.42441	SlogP: 1.78942	Reactive groups: 0

Topological Properties
Globularity: 0.00475434	Sterimol/B1: 2.37634	Sterimol/B2: 2.51576	Sterimol/B3: 3.21713
Sterimol/B4: 5.95404	Sterimol/L: 17.4456

Surface and Volume Properties
Accessible surface: 524.468	Positive charged surface: 312.461	Negative charged surface: 206.368	Volume: 270.375
Hydrophobic surface: 365.603	Hydrophilic surface: 158.865

Pharmacophoric Properties
Hydrogen bond donors: 3	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.