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MMsINC code: MMs02409464

Type: Neutral
Formula: C₁₅H₁₄N₆O₃

SMILES:

O=C1NC(=Nc2ncc(nc12)CCNc1ccc(cc1)C(O)=O)N

InChI:

InChI=1/C15H14N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,7,17H,5-6H2,(H,23,24)(H3,16,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9934 kcal/mol

Physical Properties
Molecular Weight: 326.316 g/mol	logS: -1.83471	SlogP: 0.51897	Reactive groups: 0

Topological Properties
Globularity: 0.0266399	Sterimol/B1: 3.31943	Sterimol/B2: 3.32145	Sterimol/B3: 3.99601
Sterimol/B4: 5.27526	Sterimol/L: 18.4559

Surface and Volume Properties
Accessible surface: 563.531	Positive charged surface: 365.109	Negative charged surface: 198.422	Volume: 284.125
Hydrophobic surface: 238.389	Hydrophilic surface: 325.142

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02409465
NCID-ZINC04821769