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MMsINC code: MMs03855833

Type: Ionized
Formula: C₁₆H₂₁N₄O₃-

SMILES:

O=C(N1N=C(CC1NC(CC(C)C)C(=O)[O-])c1ncccc1)C

InChI:

InChI=1/C16H22N4O3/c1-10(2)8-14(16(22)23)18-15-9-13(19-20(15)11(3)21)12-6-4-5-7-17-12/h4-7,10,14-15,18H,8-9H2,1-3H3,(H,22,23)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9308 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.35934	SlogP: 0.1182	Reactive groups: 0

Topological Properties
Globularity: 0.102259	Sterimol/B1: 4.09995	Sterimol/B2: 4.36816	Sterimol/B3: 5.69974
Sterimol/B4: 5.79485	Sterimol/L: 15.5976

Surface and Volume Properties
Accessible surface: 572.708	Positive charged surface: 367.303	Negative charged surface: 205.405	Volume: 308
Hydrophobic surface: 406.382	Hydrophilic surface: 166.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

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Parent related molecule:

MMs03855832
PUBCHEM-ZINC06762435