MMsINC Database Search


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MMsINC code: MMs01882998

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O(C)c1cc2c(n(c3c2ncnc3NC)C)cc1

InChI:

InChI=1/C13H14N4O/c1-14-13-12-11(15-7-16-13)9-6-8(18-3)4-5-10(9)17(12)2/h4-7H,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0841 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.44523	SlogP: 2.531	Reactive groups: 0

Topological Properties
Globularity: 0.0122631	Sterimol/B1: 2.42336	Sterimol/B2: 2.60058	Sterimol/B3: 4.17976
Sterimol/B4: 5.52823	Sterimol/L: 15.1542

Surface and Volume Properties
Accessible surface: 462.052	Positive charged surface: 365.206	Negative charged surface: 91.3033	Volume: 234.375
Hydrophobic surface: 372.512	Hydrophilic surface: 89.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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.