MMsINC Database Search


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MMsINC code: MMs02238367

Type: Neutral
Formula: C₁₃H₁₀N₄O₃

SMILES:

O=C1NC(=O)Nc2nc3c(cc(cc3)C)c(c12)C(=O)N

InChI:

InChI=1/C13H10N4O3/c1-5-2-3-7-6(4-5)8(10(14)18)9-11(15-7)16-13(20)17-12(9)19/h2-4H,1H3,(H2,14,18)(H2,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.67295 kcal/mol

Physical Properties
Molecular Weight: 270.248 g/mol	logS: -3.56374	SlogP: 0.91742	Reactive groups: 0

Topological Properties
Globularity: 0.0304181	Sterimol/B1: 3.06436	Sterimol/B2: 3.0751	Sterimol/B3: 4.999
Sterimol/B4: 5.10689	Sterimol/L: 13.5847

Surface and Volume Properties
Accessible surface: 450.138	Positive charged surface: 262.274	Negative charged surface: 183.403	Volume: 228.75
Hydrophobic surface: 184.848	Hydrophilic surface: 265.29

Pharmacophoric Properties
Hydrogen bond donors: 3	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.