MMsINC Database Search


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MMsINC code: MMs02108299

Type: Neutral
Formula: C₂₁H₁₃N₃O

SMILES:

O(Cc1cc(ccc1)C#N)c1cc2n3c(C=CC=C3)c(c2cc1)C#N

InChI:

InChI=1/C21H13N3O/c22-12-15-4-3-5-16(10-15)14-25-17-7-8-18-19(13-23)20-6-1-2-9-24(20)21(18)11-17/h1-11H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7497 kcal/mol

Physical Properties
Molecular Weight: 323.355 g/mol	logS: -5.14264	SlogP: 4.72757	Reactive groups: 0

Topological Properties
Globularity: 0.0503955	Sterimol/B1: 3.43662	Sterimol/B2: 4.00785	Sterimol/B3: 4.92098
Sterimol/B4: 7.24153	Sterimol/L: 17.4202

Surface and Volume Properties
Accessible surface: 594.969	Positive charged surface: 281.812	Negative charged surface: 307.231	Volume: 314.375
Hydrophobic surface: 435.534	Hydrophilic surface: 159.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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.