MMsINC Database Search


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MMsINC code: MMs02642106

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

O1c2c(N(CC(=O)Nc3ncccc3)C1=O)cccc2

InChI:

InChI=1/C14H11N3O3/c18-13(16-12-7-3-4-8-15-12)9-17-10-5-1-2-6-11(10)20-14(17)19/h1-8H,9H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5327 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -3.10592	SlogP: 2.0391	Reactive groups: 0

Topological Properties
Globularity: 0.102545	Sterimol/B1: 2.22056	Sterimol/B2: 2.27442	Sterimol/B3: 4.79599
Sterimol/B4: 6.19067	Sterimol/L: 14.6599

Surface and Volume Properties
Accessible surface: 484.526	Positive charged surface: 289.027	Negative charged surface: 195.499	Volume: 242.125
Hydrophobic surface: 361.972	Hydrophilic surface: 122.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.