MMsINC Database Search


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MMsINC code: MMs00265157

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O1c2c(OC1)cc1nc(nc(c1c2)C)NC(=O)c1ccccc1

InChI:

InChI=1/C17H13N3O3/c1-10-12-7-14-15(23-9-22-14)8-13(12)19-17(18-10)20-16(21)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0183 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -4.97464	SlogP: 2.91922	Reactive groups: 0

Topological Properties
Globularity: 0.00560538	Sterimol/B1: 2.20369	Sterimol/B2: 2.50469	Sterimol/B3: 2.75939
Sterimol/B4: 7.7449	Sterimol/L: 17.3969

Surface and Volume Properties
Accessible surface: 535.669	Positive charged surface: 324.453	Negative charged surface: 205.905	Volume: 278.75
Hydrophobic surface: 403.362	Hydrophilic surface: 132.307

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