MMsINC Database Search


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MMsINC code: MMs00138290

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1cccnc1

InChI:

InChI=1/C18H13N3O2/c22-16(20-13-6-3-9-19-10-13)11-21-15-8-2-5-12-4-1-7-14(17(12)15)18(21)23/h1-10H,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.934 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.21955	SlogP: 2.8337	Reactive groups: 0

Topological Properties
Globularity: 0.11594	Sterimol/B1: 3.10023	Sterimol/B2: 3.29415	Sterimol/B3: 4.85958
Sterimol/B4: 6.76016	Sterimol/L: 15.378

Surface and Volume Properties
Accessible surface: 533.784	Positive charged surface: 327.487	Negative charged surface: 195.477	Volume: 282
Hydrophobic surface: 434.832	Hydrophilic surface: 98.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.