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MMsINC code: MMs00540452

Type: Neutral
Formula: C₁₂H₁₆N₄O₂

SMILES:

O=C1NNC(=O)c2c1cc(N(CCN)CC)cc2

InChI:

InChI=1/C12H16N4O2/c1-2-16(6-5-13)8-3-4-9-10(7-8)12(18)15-14-11(9)17/h3-4,7H,2,5-6,13H2,1H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1099 kcal/mol

Physical Properties
Molecular Weight: 248.286 g/mol	logS: -1.88388	SlogP: -0.1402	Reactive groups: 0

Topological Properties
Globularity: 0.0657102	Sterimol/B1: 2.19317	Sterimol/B2: 2.50759	Sterimol/B3: 3.87098
Sterimol/B4: 7.10988	Sterimol/L: 13.293

Surface and Volume Properties
Accessible surface: 454.471	Positive charged surface: 312.1	Negative charged surface: 142.371	Volume: 234.375
Hydrophobic surface: 196.284	Hydrophilic surface: 258.187

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00540453
CHEMBLOCK-ZINC03848998