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MMsINC code: MMs02349137

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

O=C1N(Cc2c1nc(nc2-c1ccccc1)N)CCC(O)=O

InChI:

InChI=1/C15H14N4O3/c16-15-17-12(9-4-2-1-3-5-9)10-8-19(7-6-11(20)21)14(22)13(10)18-15/h1-5H,6-8H2,(H,20,21)(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8418 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -3.19876	SlogP: 1.4227	Reactive groups: 0

Topological Properties
Globularity: 0.0643063	Sterimol/B1: 2.43975	Sterimol/B2: 3.00415	Sterimol/B3: 3.23418
Sterimol/B4: 9.39218	Sterimol/L: 14.775

Surface and Volume Properties
Accessible surface: 527.977	Positive charged surface: 319.514	Negative charged surface: 204.6	Volume: 270.375
Hydrophobic surface: 266.241	Hydrophilic surface: 261.736

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

MMs02349138
NCID-ZINC01725294