MMsINC Database Search


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MMsINC code: MMs03041129

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

Oc1nc2CCc3c([nH]c4c3cc(cc4)C)-c2cc1C#N

InChI:

InChI=1/C17H13N3O/c1-9-2-4-14-12(6-9)11-3-5-15-13(16(11)19-14)7-10(8-18)17(21)20-15/h2,4,6-7,19H,3,5H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1492 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -3.9578	SlogP: 3.21414	Reactive groups: 0

Topological Properties
Globularity: 0.0167472	Sterimol/B1: 2.67016	Sterimol/B2: 3.19176	Sterimol/B3: 4.14857
Sterimol/B4: 5.27475	Sterimol/L: 15.5202

Surface and Volume Properties
Accessible surface: 506.585	Positive charged surface: 297.812	Negative charged surface: 202.865	Volume: 262.75
Hydrophobic surface: 333.249	Hydrophilic surface: 173.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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.