MMsINC Database Search


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MMsINC code: MMs00134876

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc3nccnc3cc2)cc1)C

InChI:

InChI=1/C17H13N3O3/c1-23-17(22)11-2-5-13(6-3-11)20-16(21)12-4-7-14-15(10-12)19-9-8-18-14/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.084 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -3.0358	SlogP: 2.6687	Reactive groups: 0

Topological Properties
Globularity: 0.00928737	Sterimol/B1: 2.20811	Sterimol/B2: 2.90983	Sterimol/B3: 3.57654
Sterimol/B4: 4.1521	Sterimol/L: 19.6896

Surface and Volume Properties
Accessible surface: 546.163	Positive charged surface: 363.434	Negative charged surface: 182.729	Volume: 279.875
Hydrophobic surface: 423.911	Hydrophilic surface: 122.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.