MMsINC Database Search


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MMsINC code: MMs02203492

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C(\C=C\c1cc2c(nccc2)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H13N3O/c23-18(19-21-16-5-1-2-6-17(16)22-19)10-8-13-7-9-15-14(12-13)4-3-11-20-15/h1-12H,(H,21,22)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9011 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -4.80357	SlogP: 4.0072	Reactive groups: 1

Topological Properties
Globularity: 1.77349e-07	Sterimol/B1: 2.09827	Sterimol/B2: 2.10204	Sterimol/B3: 3.76352
Sterimol/B4: 4.99287	Sterimol/L: 19.0625

Surface and Volume Properties
Accessible surface: 558.862	Positive charged surface: 303.867	Negative charged surface: 249.684	Volume: 288.75
Hydrophobic surface: 457.366	Hydrophilic surface: 101.496

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.