MMsINC Database Search


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MMsINC code: MMs00061856

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

o1cccc1CNC(=O)\C(=C\c1c2c([nH]c1C)cccc2)\C#N

InChI:

InChI=1/C18H15N3O2/c1-12-16(15-6-2-3-7-17(15)21-12)9-13(10-19)18(22)20-11-14-5-4-8-23-14/h2-9,21H,11H2,1H3,(H,20,22)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6545 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.54655	SlogP: 3.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0500148	Sterimol/B1: 2.39767	Sterimol/B2: 2.82475	Sterimol/B3: 4.58756
Sterimol/B4: 7.1757	Sterimol/L: 17.5445

Surface and Volume Properties
Accessible surface: 565.344	Positive charged surface: 289.502	Negative charged surface: 270.306	Volume: 294.25
Hydrophobic surface: 428.523	Hydrophilic surface: 136.821

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.