MMsINC Database Search


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MMsINC code: MMs02347253

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O(C)c1cc2CCc3nc(nc(N)c3-c2cc1)N

InChI:

InChI=1/C13H14N4O/c1-18-8-3-4-9-7(6-8)2-5-10-11(9)12(14)17-13(15)16-10/h3-4,6H,2,5H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2013 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -3.49108	SlogP: 1.41514	Reactive groups: 0

Topological Properties
Globularity: 0.0240862	Sterimol/B1: 2.83914	Sterimol/B2: 3.07138	Sterimol/B3: 4.21743
Sterimol/B4: 5.35733	Sterimol/L: 14.8889

Surface and Volume Properties
Accessible surface: 444.971	Positive charged surface: 331.794	Negative charged surface: 104.086	Volume: 228.25
Hydrophobic surface: 266.816	Hydrophilic surface: 178.155

Pharmacophoric Properties
Hydrogen bond donors: 2	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.