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MMsINC code: MMs02349140

Type: Ionized
Formula: C₁₆H₁₅N₄O₃-

SMILES:

O=C1N(Cc2c1nc(nc2-c1ccccc1)N)CCCC(=O)[O-]

InChI:

InChI=1/C16H16N4O3/c17-16-18-13(10-5-2-1-3-6-10)11-9-20(8-4-7-12(21)22)15(23)14(11)19-16/h1-3,5-6H,4,7-9H2,(H,21,22)(H2,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8308 kcal/mol

Physical Properties
Molecular Weight: 311.321 g/mol	logS: -3.66098	SlogP: 0.4781	Reactive groups: 0

Topological Properties
Globularity: 0.0856414	Sterimol/B1: 2.45795	Sterimol/B2: 3.4303	Sterimol/B3: 4.16365
Sterimol/B4: 9.43542	Sterimol/L: 14.155

Surface and Volume Properties
Accessible surface: 554.436	Positive charged surface: 323.565	Negative charged surface: 228.828	Volume: 287.125
Hydrophobic surface: 293.114	Hydrophilic surface: 261.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02349139
NCID-ZINC01725295