MMsINC Database Search


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MMsINC code: MMs03911778

Type: Neutral
Formula: C₁₄H₁₂N₆O₃

SMILES:

O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(O)=O)N

InChI:

InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0091 kcal/mol

Physical Properties
Molecular Weight: 312.289 g/mol	logS: -1.77324	SlogP: 0.7429	Reactive groups: 0

Topological Properties
Globularity: 0.0421356	Sterimol/B1: 2.23403	Sterimol/B2: 2.24822	Sterimol/B3: 4.72385
Sterimol/B4: 5.07964	Sterimol/L: 18.7152

Surface and Volume Properties
Accessible surface: 532.16	Positive charged surface: 335.53	Negative charged surface: 196.63	Volume: 267
Hydrophobic surface: 202.86	Hydrophilic surface: 329.3

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

MMs03911779
SIAL-ZINC00057454