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MMsINC code: MMs01014596

Type: Ionized
Formula: C₁₈H₁₉N₄O₃-

SMILES:

O=C1N(N=C(c2c1nn(c2C)-c1ccc(cc1)C)C)CCCC(=O)[O-]

InChI:

InChI=1/C18H20N4O3/c1-11-6-8-14(9-7-11)22-13(3)16-12(2)19-21(10-4-5-15(23)24)18(25)17(16)20-22/h6-9H,4-5,10H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7529 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -3.52694	SlogP: 1.19904	Reactive groups: 0

Topological Properties
Globularity: 0.0303692	Sterimol/B1: 3.12516	Sterimol/B2: 3.30802	Sterimol/B3: 4.09237
Sterimol/B4: 6.65743	Sterimol/L: 19.573

Surface and Volume Properties
Accessible surface: 609.059	Positive charged surface: 345.417	Negative charged surface: 263.642	Volume: 323.25
Hydrophobic surface: 431.234	Hydrophilic surface: 177.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01014595
CHEMDIV-ZINC06751585