MMsINC Database Search


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MMsINC code: MMs03430760

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O(C)c1ccc(cc1)\C=C\c1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C16H15N5O/c1-22-12-6-4-10(5-7-12)2-3-11-8-13-14(17)20-16(18)21-15(13)19-9-11/h2-9H,1H3,(H4,17,18,19,20,21)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2219 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -5.07921	SlogP: 2.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0019415	Sterimol/B1: 2.37432	Sterimol/B2: 2.37481	Sterimol/B3: 3.42231
Sterimol/B4: 5.69564	Sterimol/L: 19.0191

Surface and Volume Properties
Accessible surface: 543.545	Positive charged surface: 360.058	Negative charged surface: 176.947	Volume: 279.375
Hydrophobic surface: 329.522	Hydrophilic surface: 214.023

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.