MMsINC Database Search


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MMsINC code: MMs02624385

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1nccnc1)C

InChI:

InChI=1/C15H12N4O3/c1-19-10-5-3-2-4-9(10)13(20)12(15(19)22)14(21)18-11-8-16-6-7-17-11/h2-8,22H,1H3,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8293 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -1.8029	SlogP: 1.5174	Reactive groups: 1

Topological Properties
Globularity: 0.0375892	Sterimol/B1: 2.12099	Sterimol/B2: 3.19781	Sterimol/B3: 3.43351
Sterimol/B4: 7.31074	Sterimol/L: 16.3874

Surface and Volume Properties
Accessible surface: 497.435	Positive charged surface: 341.17	Negative charged surface: 156.265	Volume: 262.75
Hydrophobic surface: 354.902	Hydrophilic surface: 142.533

Pharmacophoric Properties
Hydrogen bond donors: 3	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.