MMsINC Database Search


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MMsINC code: MMs02701129

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O(CC)c1cc2c3ncnc(NC)c3[nH]c2cc1

InChI:

InChI=1/C13H14N4O/c1-3-18-8-4-5-10-9(6-8)11-12(17-10)13(14-2)16-7-15-11/h4-7,17H,3H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0149 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.87843	SlogP: 2.5515	Reactive groups: 0

Topological Properties
Globularity: 0.00903958	Sterimol/B1: 2.37535	Sterimol/B2: 2.37622	Sterimol/B3: 4.39029
Sterimol/B4: 4.91358	Sterimol/L: 16.4088

Surface and Volume Properties
Accessible surface: 476.659	Positive charged surface: 351.347	Negative charged surface: 119.37	Volume: 234.375
Hydrophobic surface: 339.607	Hydrophilic surface: 137.052

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.