MMsINC Database Search


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MMsINC code: MMs02638833

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1nn(C)c(NC(=O)C)c1)C

InChI:

InChI=1/C14H16N4O2/c1-9(19)15-12-6-4-11(5-7-12)13-8-14(16-10(2)20)18(3)17-13/h4-8H,1-3H3,(H,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2335 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.84027	SlogP: 2.3631	Reactive groups: 0

Topological Properties
Globularity: 0.0103693	Sterimol/B1: 2.53619	Sterimol/B2: 2.54826	Sterimol/B3: 4.04603
Sterimol/B4: 6.05238	Sterimol/L: 16.4513

Surface and Volume Properties
Accessible surface: 528.632	Positive charged surface: 334.462	Negative charged surface: 194.171	Volume: 261
Hydrophobic surface: 410.128	Hydrophilic surface: 118.504

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.