MMsINC Database Search


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MMsINC code: MMs02164999

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O(C)c1nc-2c(Cc3c-2cccc3)c(-c2[nH]ccc2)c1C#N

InChI:

InChI=1/C18H13N3O/c1-22-18-14(10-19)16(15-7-4-8-20-15)13-9-11-5-2-3-6-12(11)17(13)21-18/h2-8,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3107 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -4.23032	SlogP: 3.52815	Reactive groups: 0

Topological Properties
Globularity: 0.0339475	Sterimol/B1: 2.55104	Sterimol/B2: 2.62918	Sterimol/B3: 3.06321
Sterimol/B4: 9.64249	Sterimol/L: 14.1325

Surface and Volume Properties
Accessible surface: 519.703	Positive charged surface: 316.925	Negative charged surface: 196.644	Volume: 278.75
Hydrophobic surface: 390.104	Hydrophilic surface: 129.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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.