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MMsINC code: MMs00256171

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C(NCCCN(C)C)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C12H18N4O2/c1-16(2)7-3-6-13-12(17)10-4-5-11(9-15-18)14-8-10/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,13,17)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3105 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -0.34678	SlogP: 0.5712	Reactive groups: 0

Topological Properties
Globularity: 0.018459	Sterimol/B1: 2.38884	Sterimol/B2: 3.02446	Sterimol/B3: 3.72339
Sterimol/B4: 6.01539	Sterimol/L: 17.8278

Surface and Volume Properties
Accessible surface: 519.893	Positive charged surface: 402.121	Negative charged surface: 117.772	Volume: 249
Hydrophobic surface: 352.107	Hydrophilic surface: 167.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00256172
ASINEX-ZINC01746794