MMsINC Database Search


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MMsINC code: MMs00438586

Type: Neutral
Formula: C₁₂H₁₆N₄O₂

SMILES:

O=C(N1CCN(CC1)C)C(=O)Nc1ncccc1

InChI:

InChI=1/C12H16N4O2/c1-15-6-8-16(9-7-15)12(18)11(17)14-10-4-2-3-5-13-10/h2-5H,6-9H2,1H3,(H,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2277 kcal/mol

Physical Properties
Molecular Weight: 248.286 g/mol	logS: -0.7534	SlogP: -0.2059	Reactive groups: 0

Topological Properties
Globularity: 0.0349234	Sterimol/B1: 2.55788	Sterimol/B2: 3.0559	Sterimol/B3: 3.95741
Sterimol/B4: 5.45312	Sterimol/L: 15.5272

Surface and Volume Properties
Accessible surface: 475.376	Positive charged surface: 377.778	Negative charged surface: 97.5981	Volume: 235.75
Hydrophobic surface: 382.741	Hydrophilic surface: 92.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00438587
ASINEX-ZINC05027184