MMsINC Database Search


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MMsINC code: MMs02928916

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(N)c1n(ncc1NC(=O)c1ccc(cc1)C)CC

InChI:

InChI=1/C14H16N4O2/c1-3-18-12(13(15)19)11(8-16-18)17-14(20)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H2,15,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9367 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.89109	SlogP: 1.82902	Reactive groups: 0

Topological Properties
Globularity: 0.0321035	Sterimol/B1: 2.07184	Sterimol/B2: 4.01338	Sterimol/B3: 4.35617
Sterimol/B4: 4.98047	Sterimol/L: 16.5953

Surface and Volume Properties
Accessible surface: 512.678	Positive charged surface: 326.545	Negative charged surface: 186.133	Volume: 257.375
Hydrophobic surface: 348.459	Hydrophilic surface: 164.219

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.