MMsINC Database Search


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MMsINC code: MMs00094052

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

OC=1c2c3N(CCc3ccc2)C(=O)C=1C(=O)Nc1ccncc1

InChI:

InChI=1/C17H13N3O3/c21-15-12-3-1-2-10-6-9-20(14(10)12)17(23)13(15)16(22)19-11-4-7-18-8-5-11/h1-5,7-8,21H,6,9H2,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8216 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -2.71503	SlogP: 1.89207	Reactive groups: 0

Topological Properties
Globularity: 0.0160731	Sterimol/B1: 2.44706	Sterimol/B2: 2.59401	Sterimol/B3: 2.81717
Sterimol/B4: 6.84933	Sterimol/L: 15.5291

Surface and Volume Properties
Accessible surface: 508.445	Positive charged surface: 338.798	Negative charged surface: 169.646	Volume: 276.5
Hydrophobic surface: 395.948	Hydrophilic surface: 112.497

Pharmacophoric Properties
Hydrogen bond donors: 2	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.