MMsINC Database Search


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MMsINC code: MMs02420489

Type: Neutral
Formula: C₁₅H₁₁N₅O₃

SMILES:

O=C1NC(=Nc2ncc(nc12)\C=C/c1ccc(cc1)C(O)=O)N

InChI:

InChI=1/C15H11N5O3/c16-15-19-12-11(13(21)20-15)18-10(7-17-12)6-3-8-1-4-9(5-2-8)14(22)23/h1-7H,(H,22,23)(H3,16,17,19,20,21)/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1738 kcal/mol

Physical Properties
Molecular Weight: 309.285 g/mol	logS: -2.45616	SlogP: 1.0348	Reactive groups: 0

Topological Properties
Globularity: 0.139495	Sterimol/B1: 3.2111	Sterimol/B2: 4.11893	Sterimol/B3: 5.46814
Sterimol/B4: 6.24974	Sterimol/L: 12.4165

Surface and Volume Properties
Accessible surface: 501.232	Positive charged surface: 306.956	Negative charged surface: 194.276	Volume: 264
Hydrophobic surface: 210.123	Hydrophilic surface: 291.109

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02420490
NCID-ZINC04963847