MMsINC Database Search


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MMsINC code: MMs02332688

Type: Neutral
Formula: C₂₀H₁₃N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1cc2c3c([nH]c2cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.3 kcal/mol

Physical Properties
Molecular Weight: 311.344 g/mol	logS: -6.09593	SlogP: 4.394	Reactive groups: 0

Topological Properties
Globularity: 0.025038	Sterimol/B1: 2.37107	Sterimol/B2: 2.45898	Sterimol/B3: 3.5494
Sterimol/B4: 6.57079	Sterimol/L: 17.8959

Surface and Volume Properties
Accessible surface: 546.761	Positive charged surface: 295.855	Negative charged surface: 240.049	Volume: 293.75
Hydrophobic surface: 449.867	Hydrophilic surface: 96.894

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.