MMsINC Database Search


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MMsINC code: MMs00849184

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O(CC)c1ccc(cc1)Cc1cnc(nc1N)N

InChI:

InChI=1/C13H16N4O/c1-2-18-11-5-3-9(4-6-11)7-10-8-16-13(15)17-12(10)14/h3-6,8H,2,7H2,1H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.458 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -2.82302	SlogP: 1.63047	Reactive groups: 0

Topological Properties
Globularity: 0.128177	Sterimol/B1: 2.97019	Sterimol/B2: 3.16451	Sterimol/B3: 4.86848
Sterimol/B4: 4.99684	Sterimol/L: 14.9816

Surface and Volume Properties
Accessible surface: 482.514	Positive charged surface: 348.598	Negative charged surface: 133.916	Volume: 241.25
Hydrophobic surface: 287.566	Hydrophilic surface: 194.948

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.