MMsINC Database Search


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MMsINC code: MMs02299294

Type: Neutral
Formula: C₂₀H₁₃N₃O

SMILES:

O=C1NN=C(c2[nH]c3c(c12)ccc1c3cccc1)c1ccccc1

InChI:

InChI=1/C20H13N3O/c24-20-16-15-11-10-12-6-4-5-9-14(12)18(15)21-19(16)17(22-23-20)13-7-2-1-3-8-13/h1-11,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.745 kcal/mol

Physical Properties
Molecular Weight: 311.344 g/mol	logS: -6.28005	SlogP: 3.8169	Reactive groups: 0

Topological Properties
Globularity: 0.011731	Sterimol/B1: 2.63233	Sterimol/B2: 2.68404	Sterimol/B3: 3.07405
Sterimol/B4: 8.28059	Sterimol/L: 15.1391

Surface and Volume Properties
Accessible surface: 529.564	Positive charged surface: 255.114	Negative charged surface: 257.641	Volume: 293
Hydrophobic surface: 421.838	Hydrophilic surface: 107.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.