MMsINC Database Search


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MMsINC code: MMs02929882

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(N)c1n(ncc1NC(=O)c1cc(ccc1)C)CC

InChI:

InChI=1/C14H16N4O2/c1-3-18-12(13(15)19)11(8-16-18)17-14(20)10-6-4-5-9(2)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)=45.8814 kcal/mol

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

Topological Properties
Globularity: 0.0324045	Sterimol/B1: 2.09202	Sterimol/B2: 3.43795	Sterimol/B3: 4.2713
Sterimol/B4: 5.31642	Sterimol/L: 16.3416

Surface and Volume Properties
Accessible surface: 511.903	Positive charged surface: 326.001	Negative charged surface: 185.902	Volume: 260.5
Hydrophobic surface: 347.976	Hydrophilic surface: 163.927

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.