MMsINC Database Search


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MMsINC code: MMs02349139

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7669 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -3.40053	SlogP: 1.8128	Reactive groups: 0

Topological Properties
Globularity: 0.0752607	Sterimol/B1: 2.47396	Sterimol/B2: 3.30087	Sterimol/B3: 3.82221
Sterimol/B4: 9.47729	Sterimol/L: 15.436

Surface and Volume Properties
Accessible surface: 559.897	Positive charged surface: 349.499	Negative charged surface: 206.535	Volume: 286.25
Hydrophobic surface: 297.81	Hydrophilic surface: 262.087

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02349140
NCID-ZINC01725295