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MMsINC code: MMs02258931

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)NN)C(N)C

InChI:

InChI=1/C12H18N4O2/c1-8(13)11(17)15-10(12(18)16-14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13-14H2,1H3,(H,15,17)(H,16,18)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4078 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -1.86954	SlogP: -0.94903	Reactive groups: 0

Topological Properties
Globularity: 0.160097	Sterimol/B1: 2.7212	Sterimol/B2: 2.97493	Sterimol/B3: 4.10547
Sterimol/B4: 8.71026	Sterimol/L: 11.9076

Surface and Volume Properties
Accessible surface: 484.94	Positive charged surface: 311.439	Negative charged surface: 173.501	Volume: 246.375
Hydrophobic surface: 265.677	Hydrophilic surface: 219.263

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02258932
NCID-ZINC01607109