MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02073458

Type: Neutral
Formula: C₁₄H₁₈N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)C(=NN3CC(OC)=O)C)C

InChI:

InChI=1/C14H18N6O4/c1-7-8(2)20-10-11(17(3)14(23)18(4)12(10)22)15-13(20)19(16-7)6-9(21)24-5/h8H,6H2,1-5H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7706 kcal/mol

Physical Properties
Molecular Weight: 334.336 g/mol	logS: -2.41016	SlogP: 0.5503	Reactive groups: 1

Topological Properties
Globularity: 0.0964824	Sterimol/B1: 2.83535	Sterimol/B2: 3.3029	Sterimol/B3: 3.72396
Sterimol/B4: 8.77424	Sterimol/L: 14.6429

Surface and Volume Properties
Accessible surface: 554.006	Positive charged surface: 437.089	Negative charged surface: 116.917	Volume: 292.125
Hydrophobic surface: 394.537	Hydrophilic surface: 159.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.