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MMsINC code: MMs01641560

Type: Tautomer
Formula: C₁₆H₁₃N₅O₃

SMILES:

O=C(Nc1cc(cc(c1)C(=O)N)C(=O)N)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C16H13N5O3/c17-14(22)9-3-10(15(18)23)5-11(4-9)21-16(24)8-1-2-12-13(6-8)20-7-19-12/h1-7H,(H2,17,22)(H2,18,23)(H,19,20)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5563 kcal/mol

Physical Properties
Molecular Weight: 323.312 g/mol	logS: -4.27881	SlogP: 1.013	Reactive groups: 0

Topological Properties
Globularity: 0.0134722	Sterimol/B1: 2.25029	Sterimol/B2: 3.20102	Sterimol/B3: 4.02009
Sterimol/B4: 6.34736	Sterimol/L: 17.1397

Surface and Volume Properties
Accessible surface: 548.332	Positive charged surface: 329.183	Negative charged surface: 219.149	Volume: 283.375
Hydrophobic surface: 248.593	Hydrophilic surface: 299.739

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs01641559
ENAMINE-ZINC05827371