MMsINC Database Search


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MMsINC code: MMs03001625

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C16H16N4O2/c21-15(13-3-1-5-17-11-13)19-7-9-20(10-8-19)16(22)14-4-2-6-18-12-14/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.043 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -0.89206	SlogP: 1.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0826999	Sterimol/B1: 2.48696	Sterimol/B2: 2.57316	Sterimol/B3: 4.08369
Sterimol/B4: 7.15845	Sterimol/L: 14.1524

Surface and Volume Properties
Accessible surface: 517.719	Positive charged surface: 372.25	Negative charged surface: 145.469	Volume: 277.625
Hydrophobic surface: 420.317	Hydrophilic surface: 97.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.