MMsINC Database Search


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MMsINC code: MMs02613808

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1ccc(-n2ncc(c2)-c2ncc(cc2)C(O)=O)cc1

InChI:

InChI=1/C16H13N3O3/c1-22-14-5-3-13(4-6-14)19-10-12(9-18-19)15-7-2-11(8-17-15)16(20)21/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8689 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.69561	SlogP: 2.6411	Reactive groups: 0

Topological Properties
Globularity: 0.00216827	Sterimol/B1: 2.37491	Sterimol/B2: 2.37519	Sterimol/B3: 2.57349
Sterimol/B4: 6.34104	Sterimol/L: 18.4108

Surface and Volume Properties
Accessible surface: 535.259	Positive charged surface: 331.62	Negative charged surface: 203.638	Volume: 276.75
Hydrophobic surface: 382.518	Hydrophilic surface: 152.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02613809
PEAKDALE-ZINC01504747